Showing NP-Card for tetrakis((1r,4s,7s,10s,13r,16r)-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione) (NP0271661)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-09-08 18:01:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-09-08 18:01:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0271661 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | tetrakis((1r,4s,7s,10s,13r,16r)-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Tetrakis((1R,4S,7S,10S,13R,16R)-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]Tritriaconta-2,5,11,18,20,23,25,27(31),32-nonaene-8,14,30-trione) belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. tetrakis((1r,4s,7s,10s,13r,16r)-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione) is found in Rubia cordifolia. Based on a literature review very few articles have been published on tetrakis((1R,4S,7S,10S,13R,16R)-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]Tritriaconta-2,5,11,18,20,23,25,27(31),32-nonaene-8,14,30-trione). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0271661 (tetrakis((1r,4s,7s,10s,13r,16r)-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione))
Mrv1652309082220012D
220236 0 0 1 0 999 V2000
-5.4036 -2.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6525 -1.9269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0958 -1.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3448 -0.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7881 0.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9825 -0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4258 0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6201 0.3309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3744 -0.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9357 -1.0644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5643 -0.6466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3117 -1.4368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8686 -2.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5049 -1.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2503 -2.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0450 -0.9940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2118 -0.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8586 -1.1718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2012 -1.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9407 -2.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1891 -1.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9808 -1.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6055 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3563 -2.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6065 -2.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1580 -1.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4293 -0.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6835 0.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4785 0.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1210 1.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9065 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0245 0.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8038 0.0184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6370 1.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8189 0.8522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4899 1.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0212 2.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6808 1.8171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4412 2.6106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0005 3.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3673 2.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6143 3.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9328 2.1780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7461 2.3523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9970 3.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3059 1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1106 1.9231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0628 0.9469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2576 0.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2274 0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4382 0.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4046 -0.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2043 -0.7380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7335 -0.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2902 -1.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1609 -2.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9120 -1.9269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4687 -1.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2197 -0.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7764 0.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5821 -0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1388 0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9444 0.3309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1901 -0.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6289 -1.0644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0002 -0.6466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2529 -1.4368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6959 -2.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0596 -1.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3142 -2.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6095 -0.9940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.3527 -0.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4232 -1.1718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7657 -1.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5052 -2.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7536 -1.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5453 -1.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1701 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9208 -2.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1710 -2.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7226 -1.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9938 -0.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2481 0.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0430 0.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6856 1.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4710 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5890 0.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3683 0.0184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2015 1.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3834 0.8522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0544 1.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5857 2.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2454 1.8171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0057 2.6106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.5650 3.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1973 2.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9502 3.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6317 2.1780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8184 2.3523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5675 3.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2586 1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4539 1.9231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5017 0.9469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.3069 0.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7919 0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0027 0.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9691 -0.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7689 -0.7380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8310 -0.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2743 -1.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4036 -10.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6525 -10.0748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0958 -9.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3448 -8.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7881 -8.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9825 -8.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4258 -7.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6201 -7.8170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3744 -8.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9357 -9.2123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5643 -8.7945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3117 -9.5847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8686 -10.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5049 -9.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2503 -10.5506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0450 -9.1420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2118 -8.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8586 -9.3197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2012 -10.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9407 -10.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1891 -9.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9808 -9.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6055 -9.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3563 -10.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6065 -11.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1580 -9.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4293 -8.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6835 -8.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4785 -7.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1210 -6.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9065 -6.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0245 -7.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8038 -8.1295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6370 -7.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8189 -7.2958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4899 -6.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0212 -5.8891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6808 -6.3309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4412 -5.5374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0005 -4.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3673 -5.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6143 -4.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9328 -5.9700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7461 -5.7956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9970 -5.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3059 -6.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1106 -6.2249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0628 -7.2011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2576 -7.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2274 -7.8646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4382 -7.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4046 -8.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2043 -8.8860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7335 -9.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2902 -9.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1609 -10.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9120 -10.0748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4687 -9.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2197 -8.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7764 -8.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5821 -8.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1388 -7.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9444 -7.8170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1901 -8.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6289 -9.2123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0002 -8.7945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2529 -9.5847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6959 -10.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0596 -9.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3142 -10.5506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6095 -9.1420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.3527 -8.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4232 -9.3197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7657 -10.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5052 -10.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7536 -9.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5453 -9.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1701 -9.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9208 -10.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1710 -11.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7226 -9.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9938 -8.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2481 -8.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0430 -7.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6856 -6.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4710 -6.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5890 -7.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3683 -8.1295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2015 -7.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3834 -7.2958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0544 -6.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5857 -5.8891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2454 -6.3309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0057 -5.5374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.5650 -4.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1973 -5.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9502 -4.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6317 -5.9700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8184 -5.7956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5675 -5.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2586 -6.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4539 -6.2249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5017 -7.2011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.3069 -7.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7919 -7.8646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0027 -7.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9691 -8.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7689 -8.8860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8310 -9.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2743 -9.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
8 7 1 6 0 0 0
8 9 1 0 0 0 0
9 10 1 4 0 0 0
9 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 1 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 1 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
20 25 1 0 0 0 0
23 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
27 32 1 0 0 0 0
32 33 1 0 0 0 0
29 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 4 0 0 0
36 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 1 6 0 0 0
39 41 1 0 0 0 0
41 42 1 4 0 0 0
41 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 1 6 0 0 0
44 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
8 48 1 0 0 0 0
48 49 1 0 0 0 0
35 50 1 1 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
18 52 1 0 0 0 0
52 53 2 0 0 0 0
6 54 1 0 0 0 0
54 55 2 0 0 0 0
3 55 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
61 62 1 0 0 0 0
63 62 1 6 0 0 0
63 64 1 0 0 0 0
64 65 1 4 0 0 0
64 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 1 1 0 0 0
67 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 1 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
75 80 1 0 0 0 0
78 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
82 87 1 0 0 0 0
87 88 1 0 0 0 0
84 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 4 0 0 0
91 93 2 0 0 0 0
93 94 1 0 0 0 0
94 95 1 6 0 0 0
94 96 1 0 0 0 0
96 97 1 4 0 0 0
96 98 2 0 0 0 0
98 99 1 0 0 0 0
99100 1 6 0 0 0
99101 1 0 0 0 0
101102 2 0 0 0 0
101103 1 0 0 0 0
63103 1 0 0 0 0
103104 1 0 0 0 0
90105 1 1 0 0 0
105106 1 0 0 0 0
105107 1 0 0 0 0
73107 1 0 0 0 0
107108 2 0 0 0 0
61109 1 0 0 0 0
109110 2 0 0 0 0
58110 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
113114 2 0 0 0 0
114115 1 0 0 0 0
115116 2 0 0 0 0
116117 1 0 0 0 0
118117 1 6 0 0 0
118119 1 0 0 0 0
119120 1 4 0 0 0
119121 2 0 0 0 0
121122 1 0 0 0 0
122123 1 1 0 0 0
122124 1 0 0 0 0
124125 2 0 0 0 0
124126 1 0 0 0 0
126127 1 0 0 0 0
126128 1 0 0 0 0
128129 1 1 0 0 0
129130 1 0 0 0 0
130131 2 0 0 0 0
131132 1 0 0 0 0
132133 2 0 0 0 0
133134 1 0 0 0 0
134135 2 0 0 0 0
130135 1 0 0 0 0
133136 1 0 0 0 0
136137 1 0 0 0 0
137138 2 0 0 0 0
138139 1 0 0 0 0
139140 2 0 0 0 0
140141 1 0 0 0 0
141142 2 0 0 0 0
137142 1 0 0 0 0
142143 1 0 0 0 0
139144 1 0 0 0 0
144145 1 0 0 0 0
145146 1 0 0 0 0
146147 1 4 0 0 0
146148 2 0 0 0 0
148149 1 0 0 0 0
149150 1 6 0 0 0
149151 1 0 0 0 0
151152 1 4 0 0 0
151153 2 0 0 0 0
153154 1 0 0 0 0
154155 1 6 0 0 0
154156 1 0 0 0 0
156157 2 0 0 0 0
156158 1 0 0 0 0
118158 1 0 0 0 0
158159 1 0 0 0 0
145160 1 1 0 0 0
160161 1 0 0 0 0
160162 1 0 0 0 0
128162 1 0 0 0 0
162163 2 0 0 0 0
116164 1 0 0 0 0
164165 2 0 0 0 0
113165 1 0 0 0 0
166167 1 0 0 0 0
167168 1 0 0 0 0
168169 2 0 0 0 0
169170 1 0 0 0 0
170171 2 0 0 0 0
171172 1 0 0 0 0
173172 1 6 0 0 0
173174 1 0 0 0 0
174175 1 4 0 0 0
174176 2 0 0 0 0
176177 1 0 0 0 0
177178 1 1 0 0 0
177179 1 0 0 0 0
179180 2 0 0 0 0
179181 1 0 0 0 0
181182 1 0 0 0 0
181183 1 0 0 0 0
183184 1 1 0 0 0
184185 1 0 0 0 0
185186 2 0 0 0 0
186187 1 0 0 0 0
187188 2 0 0 0 0
188189 1 0 0 0 0
189190 2 0 0 0 0
185190 1 0 0 0 0
188191 1 0 0 0 0
191192 1 0 0 0 0
192193 2 0 0 0 0
193194 1 0 0 0 0
194195 2 0 0 0 0
195196 1 0 0 0 0
196197 2 0 0 0 0
192197 1 0 0 0 0
197198 1 0 0 0 0
194199 1 0 0 0 0
199200 1 0 0 0 0
200201 1 0 0 0 0
201202 1 4 0 0 0
201203 2 0 0 0 0
203204 1 0 0 0 0
204205 1 6 0 0 0
204206 1 0 0 0 0
206207 1 4 0 0 0
206208 2 0 0 0 0
208209 1 0 0 0 0
209210 1 6 0 0 0
209211 1 0 0 0 0
211212 2 0 0 0 0
211213 1 0 0 0 0
173213 1 0 0 0 0
213214 1 0 0 0 0
200215 1 1 0 0 0
215216 1 0 0 0 0
215217 1 0 0 0 0
183217 1 0 0 0 0
217218 2 0 0 0 0
171219 1 0 0 0 0
219220 2 0 0 0 0
168220 1 0 0 0 0
M END
3D MOL for NP0271661 (tetrakis((1r,4s,7s,10s,13r,16r)-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione))3D SDF for NP0271661 (tetrakis((1r,4s,7s,10s,13r,16r)-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione))
Mrv1652309082220012D
220236 0 0 1 0 999 V2000
-5.4036 -2.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6525 -1.9269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0958 -1.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3448 -0.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7881 0.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9825 -0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4258 0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6201 0.3309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3744 -0.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9357 -1.0644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5643 -0.6466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3117 -1.4368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8686 -2.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5049 -1.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2503 -2.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0450 -0.9940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2118 -0.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8586 -1.1718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2012 -1.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9407 -2.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1891 -1.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9808 -1.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6055 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3563 -2.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6065 -2.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1580 -1.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4293 -0.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6835 0.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4785 0.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1210 1.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9065 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0245 0.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8038 0.0184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6370 1.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8189 0.8522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4899 1.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0212 2.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6808 1.8171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4412 2.6106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0005 3.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3673 2.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6143 3.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9328 2.1780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7461 2.3523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9970 3.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3059 1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1106 1.9231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0628 0.9469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2576 0.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2274 0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4382 0.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4046 -0.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2043 -0.7380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7335 -0.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2902 -1.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1609 -2.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9120 -1.9269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4687 -1.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2197 -0.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7764 0.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5821 -0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1388 0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9444 0.3309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1901 -0.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6289 -1.0644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0002 -0.6466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2529 -1.4368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6959 -2.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0596 -1.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3142 -2.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6095 -0.9940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.3527 -0.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4232 -1.1718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7657 -1.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5052 -2.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7536 -1.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5453 -1.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1701 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9208 -2.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1710 -2.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7226 -1.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9938 -0.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2481 0.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0430 0.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6856 1.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4710 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5890 0.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3683 0.0184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2015 1.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3834 0.8522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0544 1.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5857 2.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2454 1.8171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0057 2.6106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.5650 3.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1973 2.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9502 3.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6317 2.1780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8184 2.3523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5675 3.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2586 1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4539 1.9231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5017 0.9469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.3069 0.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7919 0.2834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0027 0.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9691 -0.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7689 -0.7380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8310 -0.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2743 -1.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4036 -10.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6525 -10.0748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0958 -9.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3448 -8.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7881 -8.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9825 -8.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4258 -7.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6201 -7.8170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3744 -8.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9357 -9.2123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5643 -8.7945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3117 -9.5847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8686 -10.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5049 -9.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2503 -10.5506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0450 -9.1420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2118 -8.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8586 -9.3197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2012 -10.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9407 -10.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1891 -9.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9808 -9.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6055 -9.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3563 -10.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6065 -11.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1580 -9.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4293 -8.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6835 -8.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4785 -7.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1210 -6.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9065 -6.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0245 -7.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8038 -8.1295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6370 -7.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8189 -7.2958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4899 -6.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0212 -5.8891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6808 -6.3309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4412 -5.5374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0005 -4.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3673 -5.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6143 -4.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9328 -5.9700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7461 -5.7956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9970 -5.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3059 -6.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1106 -6.2249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0628 -7.2011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2576 -7.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2274 -7.8646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4382 -7.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4046 -8.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2043 -8.8860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7335 -9.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2902 -9.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1609 -10.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9120 -10.0748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4687 -9.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2197 -8.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7764 -8.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5821 -8.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1388 -7.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9444 -7.8170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1901 -8.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6289 -9.2123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0002 -8.7945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2529 -9.5847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6959 -10.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0596 -9.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3142 -10.5506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6095 -9.1420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.3527 -8.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4232 -9.3197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7657 -10.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5052 -10.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7536 -9.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5453 -9.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1701 -9.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9208 -10.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1710 -11.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7226 -9.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9938 -8.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2481 -8.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0430 -7.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6856 -6.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4710 -6.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5890 -7.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3683 -8.1295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2015 -7.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3834 -7.2958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0544 -6.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5857 -5.8891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2454 -6.3309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0057 -5.5374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.5650 -4.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1973 -5.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9502 -4.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6317 -5.9700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.8184 -5.7956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5675 -5.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2586 -6.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4539 -6.2249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5017 -7.2011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.3069 -7.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7919 -7.8646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0027 -7.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9691 -8.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7689 -8.8860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8310 -9.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2743 -9.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
8 7 1 6 0 0 0
8 9 1 0 0 0 0
9 10 1 4 0 0 0
9 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 1 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 1 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
20 25 1 0 0 0 0
23 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
27 32 1 0 0 0 0
32 33 1 0 0 0 0
29 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 4 0 0 0
36 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 1 6 0 0 0
39 41 1 0 0 0 0
41 42 1 4 0 0 0
41 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 1 6 0 0 0
44 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
8 48 1 0 0 0 0
48 49 1 0 0 0 0
35 50 1 1 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
18 52 1 0 0 0 0
52 53 2 0 0 0 0
6 54 1 0 0 0 0
54 55 2 0 0 0 0
3 55 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
61 62 1 0 0 0 0
63 62 1 6 0 0 0
63 64 1 0 0 0 0
64 65 1 4 0 0 0
64 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 1 1 0 0 0
67 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 1 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
75 80 1 0 0 0 0
78 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
82 87 1 0 0 0 0
87 88 1 0 0 0 0
84 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 4 0 0 0
91 93 2 0 0 0 0
93 94 1 0 0 0 0
94 95 1 6 0 0 0
94 96 1 0 0 0 0
96 97 1 4 0 0 0
96 98 2 0 0 0 0
98 99 1 0 0 0 0
99100 1 6 0 0 0
99101 1 0 0 0 0
101102 2 0 0 0 0
101103 1 0 0 0 0
63103 1 0 0 0 0
103104 1 0 0 0 0
90105 1 1 0 0 0
105106 1 0 0 0 0
105107 1 0 0 0 0
73107 1 0 0 0 0
107108 2 0 0 0 0
61109 1 0 0 0 0
109110 2 0 0 0 0
58110 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
113114 2 0 0 0 0
114115 1 0 0 0 0
115116 2 0 0 0 0
116117 1 0 0 0 0
118117 1 6 0 0 0
118119 1 0 0 0 0
119120 1 4 0 0 0
119121 2 0 0 0 0
121122 1 0 0 0 0
122123 1 1 0 0 0
122124 1 0 0 0 0
124125 2 0 0 0 0
124126 1 0 0 0 0
126127 1 0 0 0 0
126128 1 0 0 0 0
128129 1 1 0 0 0
129130 1 0 0 0 0
130131 2 0 0 0 0
131132 1 0 0 0 0
132133 2 0 0 0 0
133134 1 0 0 0 0
134135 2 0 0 0 0
130135 1 0 0 0 0
133136 1 0 0 0 0
136137 1 0 0 0 0
137138 2 0 0 0 0
138139 1 0 0 0 0
139140 2 0 0 0 0
140141 1 0 0 0 0
141142 2 0 0 0 0
137142 1 0 0 0 0
142143 1 0 0 0 0
139144 1 0 0 0 0
144145 1 0 0 0 0
145146 1 0 0 0 0
146147 1 4 0 0 0
146148 2 0 0 0 0
148149 1 0 0 0 0
149150 1 6 0 0 0
149151 1 0 0 0 0
151152 1 4 0 0 0
151153 2 0 0 0 0
153154 1 0 0 0 0
154155 1 6 0 0 0
154156 1 0 0 0 0
156157 2 0 0 0 0
156158 1 0 0 0 0
118158 1 0 0 0 0
158159 1 0 0 0 0
145160 1 1 0 0 0
160161 1 0 0 0 0
160162 1 0 0 0 0
128162 1 0 0 0 0
162163 2 0 0 0 0
116164 1 0 0 0 0
164165 2 0 0 0 0
113165 1 0 0 0 0
166167 1 0 0 0 0
167168 1 0 0 0 0
168169 2 0 0 0 0
169170 1 0 0 0 0
170171 2 0 0 0 0
171172 1 0 0 0 0
173172 1 6 0 0 0
173174 1 0 0 0 0
174175 1 4 0 0 0
174176 2 0 0 0 0
176177 1 0 0 0 0
177178 1 1 0 0 0
177179 1 0 0 0 0
179180 2 0 0 0 0
179181 1 0 0 0 0
181182 1 0 0 0 0
181183 1 0 0 0 0
183184 1 1 0 0 0
184185 1 0 0 0 0
185186 2 0 0 0 0
186187 1 0 0 0 0
187188 2 0 0 0 0
188189 1 0 0 0 0
189190 2 0 0 0 0
185190 1 0 0 0 0
188191 1 0 0 0 0
191192 1 0 0 0 0
192193 2 0 0 0 0
193194 1 0 0 0 0
194195 2 0 0 0 0
195196 1 0 0 0 0
196197 2 0 0 0 0
192197 1 0 0 0 0
197198 1 0 0 0 0
194199 1 0 0 0 0
199200 1 0 0 0 0
200201 1 0 0 0 0
201202 1 4 0 0 0
201203 2 0 0 0 0
203204 1 0 0 0 0
204205 1 6 0 0 0
204206 1 0 0 0 0
206207 1 4 0 0 0
206208 2 0 0 0 0
208209 1 0 0 0 0
209210 1 6 0 0 0
209211 1 0 0 0 0
211212 2 0 0 0 0
211213 1 0 0 0 0
173213 1 0 0 0 0
213214 1 0 0 0 0
200215 1 1 0 0 0
215216 1 0 0 0 0
215217 1 0 0 0 0
183217 1 0 0 0 0
217218 2 0 0 0 0
171219 1 0 0 0 0
219220 2 0 0 0 0
168220 1 0 0 0 0
M END
> <DATABASE_ID>
NP0271661
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=CC=C(C[C@@H]2N(C)C(=O)[C@H](C)N=C(O)[C@H](C)N=C(O)[C@H]3CC4=CC=C(O)C(OC5=CC=C(C[C@@H](N(C)C(=O)[C@@H](C)N=C2O)C(=O)N3C)C=C5)=C4)C=C1.COC1=CC=C(C[C@@H]2N(C)C(=O)[C@H](C)N=C(O)[C@H](C)N=C(O)[C@H]3CC4=CC=C(O)C(OC5=CC=C(C[C@@H](N(C)C(=O)[C@@H](C)N=C2O)C(=O)N3C)C=C5)=C4)C=C1.COC1=CC=C(C[C@@H]2N(C)C(=O)[C@H](C)N=C(O)[C@H](C)N=C(O)[C@H]3CC4=CC=C(O)C(OC5=CC=C(C[C@@H](N(C)C(=O)[C@@H](C)N=C2O)C(=O)N3C)C=C5)=C4)C=C1.COC1=CC=C(C[C@@H]2N(C)C(=O)[C@H](C)N=C(O)[C@H](C)N=C(O)[C@H]3CC4=CC=C(O)C(OC5=CC=C(C[C@@H](N(C)C(=O)[C@@H](C)N=C2O)C(=O)N3C)C=C5)=C4)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/4C40H48N6O9/c4*1-22-35(48)42-23(2)38(51)44(4)30(18-25-8-13-28(54-7)14-9-25)37(50)43-24(3)39(52)46(6)32-19-26-10-15-29(16-11-26)55-34-21-27(12-17-33(34)47)20-31(36(49)41-22)45(5)40(32)53/h4*8-17,21-24,30-32,47H,18-20H2,1-7H3,(H,41,49)(H,42,48)(H,43,50)/t4*22-,23-,24+,30-,31+,32+/m0000/s1
> <INCHI_KEY>
NLVBXLSHAWULCZ-MBOBBQQNSA-N
> <FORMULA>
C160H192N24O36
> <MOLECULAR_WEIGHT>
3027.428
> <EXACT_MASS>
3025.393108598
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
412
> <JCHEM_AVERAGE_POLARIZABILITY>
78.49842568085629
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
tetrakis((1R,4S,7S,10S,13R,16R)-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2^{18,21}.1^{23,27}]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)
> <JCHEM_LOGP>
2.2417350846698274
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
20
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
2.181406641370804
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.42276056531043116
> <JCHEM_PKA_STRONGEST_BASIC>
5.3269336646322
> <JCHEM_POLAR_SURFACE_AREA>
197.39
> <JCHEM_REFRACTIVITY>
202.52350000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
tetrakis((1R,4S,7S,10S,13R,16R)-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2^{18,21}.1^{23,27}]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0271661 (tetrakis((1r,4s,7s,10s,13r,16r)-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione))PDB for NP0271661 (tetrakis((1r,4s,7s,10s,13r,16r)-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione))HEADER PROTEIN 08-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 08-SEP-22 0 HETATM 1 C UNK 0 -10.087 -5.065 0.000 0.00 0.00 C+0 HETATM 2 O UNK 0 -10.551 -3.597 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 -9.512 -2.460 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -9.977 -0.992 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -8.938 0.144 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -7.434 -0.187 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.395 0.949 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.891 0.618 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.432 -0.858 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 -5.480 -1.987 0.000 0.00 0.00 O+0 HETATM 11 N UNK 0 -2.920 -1.207 0.000 0.00 0.00 N+0 HETATM 12 C UNK 0 -2.448 -2.682 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.488 -3.818 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.942 -3.020 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 -0.467 -4.485 0.000 0.00 0.00 O+0 HETATM 16 N UNK 0 0.084 -1.856 0.000 0.00 0.00 N+0 HETATM 17 C UNK 0 -0.395 -0.392 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 1.603 -2.187 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 2.242 -3.653 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 3.623 -4.429 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 4.086 -2.962 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 5.564 -2.502 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 6.730 -3.441 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 6.265 -4.911 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 4.865 -5.462 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 7.762 -2.248 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 8.268 -0.530 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 6.876 0.157 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 6.493 1.687 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 7.693 2.624 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 9.159 2.156 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 9.379 0.540 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 10.834 0.034 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 4.922 2.002 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 3.395 1.591 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 2.781 3.038 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 3.773 4.216 0.000 0.00 0.00 O+0 HETATM 38 N UNK 0 1.271 3.392 0.000 0.00 0.00 N+0 HETATM 39 C UNK 0 0.824 4.873 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 1.868 6.005 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.686 5.198 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -1.147 6.668 0.000 0.00 0.00 O+0 HETATM 43 N UNK 0 -1.741 4.066 0.000 0.00 0.00 N+0 HETATM 44 C UNK 0 -3.259 4.391 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.728 5.858 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.304 3.250 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -5.806 3.590 0.000 0.00 0.00 O+0 HETATM 48 N UNK 0 -3.851 1.767 0.000 0.00 0.00 N+0 HETATM 49 C UNK 0 -2.347 1.433 0.000 0.00 0.00 C+0 HETATM 50 N UNK 0 2.291 0.529 0.000 0.00 0.00 N+0 HETATM 51 C UNK 0 0.818 0.978 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 2.622 -1.000 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 4.115 -1.378 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -6.969 -1.655 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -8.008 -2.792 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 15.234 -5.065 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 14.769 -3.597 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 15.808 -2.460 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 15.343 -0.992 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 16.383 0.144 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 17.887 -0.187 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 18.926 0.949 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 20.430 0.618 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 20.888 -0.858 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 19.841 -1.987 0.000 0.00 0.00 O+0 HETATM 66 N UNK 0 22.400 -1.207 0.000 0.00 0.00 N+0 HETATM 67 C UNK 0 22.872 -2.682 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 21.832 -3.818 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 24.378 -3.020 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 24.853 -4.485 0.000 0.00 0.00 O+0 HETATM 71 N UNK 0 25.404 -1.856 0.000 0.00 0.00 N+0 HETATM 72 C UNK 0 24.925 -0.392 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 26.923 -2.187 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 27.563 -3.653 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 28.943 -4.429 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 29.407 -2.962 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 30.885 -2.502 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 32.051 -3.441 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 31.586 -4.911 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 30.186 -5.462 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 33.082 -2.248 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 33.588 -0.530 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 32.196 0.157 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 31.814 1.687 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 33.013 2.624 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 34.479 2.156 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 34.699 0.540 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 36.154 0.034 0.000 0.00 0.00 O+0 HETATM 89 C UNK 0 30.243 2.002 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 28.716 1.591 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 28.102 3.038 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 29.093 4.216 0.000 0.00 0.00 O+0 HETATM 93 N UNK 0 26.591 3.392 0.000 0.00 0.00 N+0 HETATM 94 C UNK 0 26.144 4.873 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 27.188 6.005 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 24.635 5.198 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 24.174 6.668 0.000 0.00 0.00 O+0 HETATM 98 N UNK 0 23.579 4.066 0.000 0.00 0.00 N+0 HETATM 99 C UNK 0 22.061 4.391 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 21.593 5.858 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 21.016 3.250 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 19.514 3.590 0.000 0.00 0.00 O+0 HETATM 103 N UNK 0 21.470 1.767 0.000 0.00 0.00 N+0 HETATM 104 C UNK 0 22.973 1.433 0.000 0.00 0.00 C+0 HETATM 105 N UNK 0 27.611 0.529 0.000 0.00 0.00 N+0 HETATM 106 C UNK 0 26.138 0.978 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 27.942 -1.000 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 29.435 -1.378 0.000 0.00 0.00 O+0 HETATM 109 C UNK 0 18.351 -1.655 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 17.312 -2.792 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 -10.087 -20.275 0.000 0.00 0.00 C+0 HETATM 112 O UNK 0 -10.551 -18.806 0.000 0.00 0.00 O+0 HETATM 113 C UNK 0 -9.512 -17.670 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 -9.977 -16.202 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 -8.938 -15.065 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 -7.434 -15.397 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 -6.395 -14.260 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 -4.891 -14.592 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 -4.432 -16.068 0.000 0.00 0.00 C+0 HETATM 120 O UNK 0 -5.480 -17.196 0.000 0.00 0.00 O+0 HETATM 121 N UNK 0 -2.920 -16.416 0.000 0.00 0.00 N+0 HETATM 122 C UNK 0 -2.448 -17.891 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 -3.488 -19.028 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 -0.942 -18.230 0.000 0.00 0.00 C+0 HETATM 125 O UNK 0 -0.467 -19.694 0.000 0.00 0.00 O+0 HETATM 126 N UNK 0 0.084 -17.065 0.000 0.00 0.00 N+0 HETATM 127 C UNK 0 -0.395 -15.602 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 1.603 -17.397 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 2.242 -18.863 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 3.623 -19.639 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 4.086 -18.172 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 5.564 -17.711 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 6.730 -18.650 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 6.265 -20.121 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 4.865 -20.671 0.000 0.00 0.00 C+0 HETATM 136 O UNK 0 7.762 -17.457 0.000 0.00 0.00 O+0 HETATM 137 C UNK 0 8.268 -15.739 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 6.876 -15.052 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 6.493 -13.523 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 7.693 -12.585 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 9.159 -13.054 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 9.379 -14.670 0.000 0.00 0.00 C+0 HETATM 143 O UNK 0 10.834 -15.175 0.000 0.00 0.00 O+0 HETATM 144 C UNK 0 4.922 -13.207 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 3.395 -13.619 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 2.781 -12.171 0.000 0.00 0.00 C+0 HETATM 147 O UNK 0 3.773 -10.993 0.000 0.00 0.00 O+0 HETATM 148 N UNK 0 1.271 -11.818 0.000 0.00 0.00 N+0 HETATM 149 C UNK 0 0.824 -10.336 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 1.868 -9.204 0.000 0.00 0.00 C+0 HETATM 151 C UNK 0 -0.686 -10.011 0.000 0.00 0.00 C+0 HETATM 152 O UNK 0 -1.147 -8.542 0.000 0.00 0.00 O+0 HETATM 153 N UNK 0 -1.741 -11.144 0.000 0.00 0.00 N+0 HETATM 154 C UNK 0 -3.259 -10.818 0.000 0.00 0.00 C+0 HETATM 155 C UNK 0 -3.728 -9.351 0.000 0.00 0.00 C+0 HETATM 156 C UNK 0 -4.304 -11.959 0.000 0.00 0.00 C+0 HETATM 157 O UNK 0 -5.806 -11.620 0.000 0.00 0.00 O+0 HETATM 158 N UNK 0 -3.851 -13.442 0.000 0.00 0.00 N+0 HETATM 159 C UNK 0 -2.347 -13.777 0.000 0.00 0.00 C+0 HETATM 160 N UNK 0 2.291 -14.681 0.000 0.00 0.00 N+0 HETATM 161 C UNK 0 0.818 -14.231 0.000 0.00 0.00 C+0 HETATM 162 C UNK 0 2.622 -16.209 0.000 0.00 0.00 C+0 HETATM 163 O UNK 0 4.115 -16.587 0.000 0.00 0.00 O+0 HETATM 164 C UNK 0 -6.969 -16.865 0.000 0.00 0.00 C+0 HETATM 165 C UNK 0 -8.008 -18.001 0.000 0.00 0.00 C+0 HETATM 166 C UNK 0 15.234 -20.275 0.000 0.00 0.00 C+0 HETATM 167 O UNK 0 14.769 -18.806 0.000 0.00 0.00 O+0 HETATM 168 C UNK 0 15.808 -17.670 0.000 0.00 0.00 C+0 HETATM 169 C UNK 0 15.343 -16.202 0.000 0.00 0.00 C+0 HETATM 170 C UNK 0 16.383 -15.065 0.000 0.00 0.00 C+0 HETATM 171 C UNK 0 17.887 -15.397 0.000 0.00 0.00 C+0 HETATM 172 C UNK 0 18.926 -14.260 0.000 0.00 0.00 C+0 HETATM 173 C UNK 0 20.430 -14.592 0.000 0.00 0.00 C+0 HETATM 174 C UNK 0 20.888 -16.068 0.000 0.00 0.00 C+0 HETATM 175 O UNK 0 19.841 -17.196 0.000 0.00 0.00 O+0 HETATM 176 N UNK 0 22.400 -16.416 0.000 0.00 0.00 N+0 HETATM 177 C UNK 0 22.872 -17.891 0.000 0.00 0.00 C+0 HETATM 178 C UNK 0 21.832 -19.028 0.000 0.00 0.00 C+0 HETATM 179 C UNK 0 24.378 -18.230 0.000 0.00 0.00 C+0 HETATM 180 O UNK 0 24.853 -19.694 0.000 0.00 0.00 O+0 HETATM 181 N UNK 0 25.404 -17.065 0.000 0.00 0.00 N+0 HETATM 182 C UNK 0 24.925 -15.602 0.000 0.00 0.00 C+0 HETATM 183 C UNK 0 26.923 -17.397 0.000 0.00 0.00 C+0 HETATM 184 C UNK 0 27.563 -18.863 0.000 0.00 0.00 C+0 HETATM 185 C UNK 0 28.943 -19.639 0.000 0.00 0.00 C+0 HETATM 186 C UNK 0 29.407 -18.172 0.000 0.00 0.00 C+0 HETATM 187 C UNK 0 30.885 -17.711 0.000 0.00 0.00 C+0 HETATM 188 C UNK 0 32.051 -18.650 0.000 0.00 0.00 C+0 HETATM 189 C UNK 0 31.586 -20.121 0.000 0.00 0.00 C+0 HETATM 190 C UNK 0 30.186 -20.671 0.000 0.00 0.00 C+0 HETATM 191 O UNK 0 33.082 -17.457 0.000 0.00 0.00 O+0 HETATM 192 C UNK 0 33.588 -15.739 0.000 0.00 0.00 C+0 HETATM 193 C UNK 0 32.196 -15.052 0.000 0.00 0.00 C+0 HETATM 194 C UNK 0 31.814 -13.523 0.000 0.00 0.00 C+0 HETATM 195 C UNK 0 33.013 -12.585 0.000 0.00 0.00 C+0 HETATM 196 C UNK 0 34.479 -13.054 0.000 0.00 0.00 C+0 HETATM 197 C UNK 0 34.699 -14.670 0.000 0.00 0.00 C+0 HETATM 198 O UNK 0 36.154 -15.175 0.000 0.00 0.00 O+0 HETATM 199 C UNK 0 30.243 -13.207 0.000 0.00 0.00 C+0 HETATM 200 C UNK 0 28.716 -13.619 0.000 0.00 0.00 C+0 HETATM 201 C UNK 0 28.102 -12.171 0.000 0.00 0.00 C+0 HETATM 202 O UNK 0 29.093 -10.993 0.000 0.00 0.00 O+0 HETATM 203 N UNK 0 26.591 -11.818 0.000 0.00 0.00 N+0 HETATM 204 C UNK 0 26.144 -10.336 0.000 0.00 0.00 C+0 HETATM 205 C UNK 0 27.188 -9.204 0.000 0.00 0.00 C+0 HETATM 206 C UNK 0 24.635 -10.011 0.000 0.00 0.00 C+0 HETATM 207 O UNK 0 24.174 -8.542 0.000 0.00 0.00 O+0 HETATM 208 N UNK 0 23.579 -11.144 0.000 0.00 0.00 N+0 HETATM 209 C UNK 0 22.061 -10.818 0.000 0.00 0.00 C+0 HETATM 210 C UNK 0 21.593 -9.351 0.000 0.00 0.00 C+0 HETATM 211 C UNK 0 21.016 -11.959 0.000 0.00 0.00 C+0 HETATM 212 O UNK 0 19.514 -11.620 0.000 0.00 0.00 O+0 HETATM 213 N UNK 0 21.470 -13.442 0.000 0.00 0.00 N+0 HETATM 214 C UNK 0 22.973 -13.777 0.000 0.00 0.00 C+0 HETATM 215 N UNK 0 27.611 -14.681 0.000 0.00 0.00 N+0 HETATM 216 C UNK 0 26.138 -14.231 0.000 0.00 0.00 C+0 HETATM 217 C UNK 0 27.942 -16.209 0.000 0.00 0.00 C+0 HETATM 218 O UNK 0 29.435 -16.587 0.000 0.00 0.00 O+0 HETATM 219 C UNK 0 18.351 -16.865 0.000 0.00 0.00 C+0 HETATM 220 C UNK 0 17.312 -18.001 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 55 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 54 CONECT 7 6 8 CONECT 8 7 9 48 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 16 CONECT 15 14 CONECT 16 14 17 18 CONECT 17 16 CONECT 18 16 19 52 CONECT 19 18 20 CONECT 20 19 21 25 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 26 CONECT 24 23 25 CONECT 25 24 20 CONECT 26 23 27 CONECT 27 26 28 32 CONECT 28 27 29 CONECT 29 28 30 34 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 27 33 CONECT 33 32 CONECT 34 29 35 CONECT 35 34 36 50 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 43 CONECT 42 41 CONECT 43 41 44 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 48 CONECT 47 46 CONECT 48 46 8 49 CONECT 49 48 CONECT 50 35 51 52 CONECT 51 50 CONECT 52 50 18 53 CONECT 53 52 CONECT 54 6 55 CONECT 55 54 3 CONECT 56 57 CONECT 57 56 58 CONECT 58 57 59 110 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 109 CONECT 62 61 63 CONECT 63 62 64 103 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 71 CONECT 70 69 CONECT 71 69 72 73 CONECT 72 71 CONECT 73 71 74 107 CONECT 74 73 75 CONECT 75 74 76 80 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 79 81 CONECT 79 78 80 CONECT 80 79 75 CONECT 81 78 82 CONECT 82 81 83 87 CONECT 83 82 84 CONECT 84 83 85 89 CONECT 85 84 86 CONECT 86 85 87 CONECT 87 86 82 88 CONECT 88 87 CONECT 89 84 90 CONECT 90 89 91 105 CONECT 91 90 92 93 CONECT 92 91 CONECT 93 91 94 CONECT 94 93 95 96 CONECT 95 94 CONECT 96 94 97 98 CONECT 97 96 CONECT 98 96 99 CONECT 99 98 100 101 CONECT 100 99 CONECT 101 99 102 103 CONECT 102 101 CONECT 103 101 63 104 CONECT 104 103 CONECT 105 90 106 107 CONECT 106 105 CONECT 107 105 73 108 CONECT 108 107 CONECT 109 61 110 CONECT 110 109 58 CONECT 111 112 CONECT 112 111 113 CONECT 113 112 114 165 CONECT 114 113 115 CONECT 115 114 116 CONECT 116 115 117 164 CONECT 117 116 118 CONECT 118 117 119 158 CONECT 119 118 120 121 CONECT 120 119 CONECT 121 119 122 CONECT 122 121 123 124 CONECT 123 122 CONECT 124 122 125 126 CONECT 125 124 CONECT 126 124 127 128 CONECT 127 126 CONECT 128 126 129 162 CONECT 129 128 130 CONECT 130 129 131 135 CONECT 131 130 132 CONECT 132 131 133 CONECT 133 132 134 136 CONECT 134 133 135 CONECT 135 134 130 CONECT 136 133 137 CONECT 137 136 138 142 CONECT 138 137 139 CONECT 139 138 140 144 CONECT 140 139 141 CONECT 141 140 142 CONECT 142 141 137 143 CONECT 143 142 CONECT 144 139 145 CONECT 145 144 146 160 CONECT 146 145 147 148 CONECT 147 146 CONECT 148 146 149 CONECT 149 148 150 151 CONECT 150 149 CONECT 151 149 152 153 CONECT 152 151 CONECT 153 151 154 CONECT 154 153 155 156 CONECT 155 154 CONECT 156 154 157 158 CONECT 157 156 CONECT 158 156 118 159 CONECT 159 158 CONECT 160 145 161 162 CONECT 161 160 CONECT 162 160 128 163 CONECT 163 162 CONECT 164 116 165 CONECT 165 164 113 CONECT 166 167 CONECT 167 166 168 CONECT 168 167 169 220 CONECT 169 168 170 CONECT 170 169 171 CONECT 171 170 172 219 CONECT 172 171 173 CONECT 173 172 174 213 CONECT 174 173 175 176 CONECT 175 174 CONECT 176 174 177 CONECT 177 176 178 179 CONECT 178 177 CONECT 179 177 180 181 CONECT 180 179 CONECT 181 179 182 183 CONECT 182 181 CONECT 183 181 184 217 CONECT 184 183 185 CONECT 185 184 186 190 CONECT 186 185 187 CONECT 187 186 188 CONECT 188 187 189 191 CONECT 189 188 190 CONECT 190 189 185 CONECT 191 188 192 CONECT 192 191 193 197 CONECT 193 192 194 CONECT 194 193 195 199 CONECT 195 194 196 CONECT 196 195 197 CONECT 197 196 192 198 CONECT 198 197 CONECT 199 194 200 CONECT 200 199 201 215 CONECT 201 200 202 203 CONECT 202 201 CONECT 203 201 204 CONECT 204 203 205 206 CONECT 205 204 CONECT 206 204 207 208 CONECT 207 206 CONECT 208 206 209 CONECT 209 208 210 211 CONECT 210 209 CONECT 211 209 212 213 CONECT 212 211 CONECT 213 211 173 214 CONECT 214 213 CONECT 215 200 216 217 CONECT 216 215 CONECT 217 215 183 218 CONECT 218 217 CONECT 219 171 220 CONECT 220 219 168 MASTER 0 0 0 0 0 0 0 0 220 0 472 0 END 3D PDB for NP0271661 (tetrakis((1r,4s,7s,10s,13r,16r)-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione))SMILES for NP0271661 (tetrakis((1r,4s,7s,10s,13r,16r)-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione))COC1=CC=C(C[C@@H]2N(C)C(=O)[C@H](C)N=C(O)[C@H](C)N=C(O)[C@H]3CC4=CC=C(O)C(OC5=CC=C(C[C@@H](N(C)C(=O)[C@@H](C)N=C2O)C(=O)N3C)C=C5)=C4)C=C1.COC1=CC=C(C[C@@H]2N(C)C(=O)[C@H](C)N=C(O)[C@H](C)N=C(O)[C@H]3CC4=CC=C(O)C(OC5=CC=C(C[C@@H](N(C)C(=O)[C@@H](C)N=C2O)C(=O)N3C)C=C5)=C4)C=C1.COC1=CC=C(C[C@@H]2N(C)C(=O)[C@H](C)N=C(O)[C@H](C)N=C(O)[C@H]3CC4=CC=C(O)C(OC5=CC=C(C[C@@H](N(C)C(=O)[C@@H](C)N=C2O)C(=O)N3C)C=C5)=C4)C=C1.COC1=CC=C(C[C@@H]2N(C)C(=O)[C@H](C)N=C(O)[C@H](C)N=C(O)[C@H]3CC4=CC=C(O)C(OC5=CC=C(C[C@@H](N(C)C(=O)[C@@H](C)N=C2O)C(=O)N3C)C=C5)=C4)C=C1 INCHI for NP0271661 (tetrakis((1r,4s,7s,10s,13r,16r)-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione))InChI=1S/4C40H48N6O9/c4*1-22-35(48)42-23(2)38(51)44(4)30(18-25-8-13-28(54-7)14-9-25)37(50)43-24(3)39(52)46(6)32-19-26-10-15-29(16-11-26)55-34-21-27(12-17-33(34)47)20-31(36(49)41-22)45(5)40(32)53/h4*8-17,21-24,30-32,47H,18-20H2,1-7H3,(H,41,49)(H,42,48)(H,43,50)/t4*22-,23-,24+,30-,31+,32+/m0000/s1 Structure for NP0271661 (tetrakis((1r,4s,7s,10s,13r,16r)-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione))
3D Structure for NP0271661 (tetrakis((1r,4s,7s,10s,13r,16r)-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C160H192N24O36 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 3027.4280 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 3025.39311 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | tetrakis((1R,4S,7S,10S,13R,16R)-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2^{18,21}.1^{23,27}]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | tetrakis((1R,4S,7S,10S,13R,16R)-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2^{18,21}.1^{23,27}]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=CC=C(C[C@@H]2N(C)C(=O)[C@H](C)N=C(O)[C@H](C)N=C(O)[C@H]3CC4=CC=C(O)C(OC5=CC=C(C[C@@H](N(C)C(=O)[C@@H](C)N=C2O)C(=O)N3C)C=C5)=C4)C=C1.COC1=CC=C(C[C@@H]2N(C)C(=O)[C@H](C)N=C(O)[C@H](C)N=C(O)[C@H]3CC4=CC=C(O)C(OC5=CC=C(C[C@@H](N(C)C(=O)[C@@H](C)N=C2O)C(=O)N3C)C=C5)=C4)C=C1.COC1=CC=C(C[C@@H]2N(C)C(=O)[C@H](C)N=C(O)[C@H](C)N=C(O)[C@H]3CC4=CC=C(O)C(OC5=CC=C(C[C@@H](N(C)C(=O)[C@@H](C)N=C2O)C(=O)N3C)C=C5)=C4)C=C1.COC1=CC=C(C[C@@H]2N(C)C(=O)[C@H](C)N=C(O)[C@H](C)N=C(O)[C@H]3CC4=CC=C(O)C(OC5=CC=C(C[C@@H](N(C)C(=O)[C@@H](C)N=C2O)C(=O)N3C)C=C5)=C4)C=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/4C40H48N6O9/c4*1-22-35(48)42-23(2)38(51)44(4)30(18-25-8-13-28(54-7)14-9-25)37(50)43-24(3)39(52)46(6)32-19-26-10-15-29(16-11-26)55-34-21-27(12-17-33(34)47)20-31(36(49)41-22)45(5)40(32)53/h4*8-17,21-24,30-32,47H,18-20H2,1-7H3,(H,41,49)(H,42,48)(H,43,50)/t4*22-,23-,24+,30-,31+,32+/m0000/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NLVBXLSHAWULCZ-MBOBBQQNSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligopeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 163191914 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
