Showing NP-Card for Akunolide B bis-(S)-MTPA ester at C-9 and C-2' (NP0332021)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2023-10-24 04:01:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-04-19 10:11:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0332021 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Akunolide B bis-(S)-MTPA ester at C-9 and C-2' | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0332021 (Akunolide B bis-(S)-MTPA ester at C-9 and C-2')
Mrv2104 10242304012D
80 84 0 0 1 0 999 V2000
5.7327 0.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5428 0.2566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0829 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6033 0.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8038 -0.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8129 -1.1466 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3530 -1.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0829 -2.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6230 -3.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3530 -3.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8931 -4.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6230 -5.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1631 -5.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8931 -6.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4332 -7.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0028 -1.3025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4627 -0.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6525 -0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1124 -0.2111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9226 -0.0552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3023 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5965 -1.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5944 -0.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7622 0.2566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9521 0.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4120 0.7243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1420 -0.0552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6820 1.5039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1420 2.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3318 1.9716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2083 2.5952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0618 3.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0618 1.1921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7484 1.0361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2884 1.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6019 0.5684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3318 -0.2111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8719 -0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6019 -1.6143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1777 -1.3443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8013 -1.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3814 -1.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1610 -2.1544 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.1114 -2.6639 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6515 -1.1048 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3318 -2.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8719 -3.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6019 -3.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2083 -3.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7484 -3.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4783 -2.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6820 -0.6789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2221 0.8802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0323 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8424 1.1921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1124 1.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9226 2.1275 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1926 2.9071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6525 3.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9226 4.3103 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7021 4.0402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3258 4.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1430 4.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4131 5.3599 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8730 3.8008 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.3635 4.8503 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1926 5.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6525 5.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9226 6.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7327 6.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2728 6.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0028 5.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8424 3.3748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4627 1.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2728 1.6598 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5428 2.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8129 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6525 1.3480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3825 0.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2229 0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
6 3 1 0 0 0 0
6 7 1 1 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
6 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
19 18 1 0 0 0 0
19 20 1 6 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
24 21 1 0 0 0 0
24 25 1 0 0 0 0
26 25 1 0 0 0 0
26 27 1 6 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
30 29 1 0 0 0 0
30 31 1 6 0 0 0
31 32 1 0 0 0 0
33 30 1 0 0 0 0
33 34 1 1 0 0 0
34 35 1 0 0 0 0
33 36 1 0 0 0 0
36 26 1 0 0 0 0
36 37 1 6 0 0 0
37 38 1 0 0 0 0
39 38 1 6 0 0 0
39 40 1 1 0 0 0
40 41 1 0 0 0 0
39 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
42 45 1 0 0 0 0
39 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
46 51 1 0 0 0 0
38 52 2 0 0 0 0
24 53 1 6 0 0 0
24 54 1 0 0 0 0
55 54 1 0 0 0 0
55 56 1 0 0 0 0
57 56 1 0 0 0 0
57 58 1 6 0 0 0
58 59 1 0 0 0 0
60 59 1 6 0 0 0
60 61 1 1 0 0 0
61 62 1 0 0 0 0
60 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
63 66 1 0 0 0 0
60 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
67 72 1 0 0 0 0
59 73 2 0 0 0 0
57 74 1 0 0 0 0
75 74 1 0 0 0 0
75 76 1 6 0 0 0
75 77 1 0 0 0 0
2 77 1 0 0 0 0
55 78 1 6 0 0 0
55 79 1 0 0 0 0
19 79 1 0 0 0 0
17 80 2 0 0 0 0
M END
3D SDF for NP0332021 (Akunolide B bis-(S)-MTPA ester at C-9 and C-2')
Mrv2104 10242304012D
80 84 0 0 1 0 999 V2000
5.7327 0.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5428 0.2566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0829 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6033 0.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8038 -0.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8129 -1.1466 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3530 -1.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0829 -2.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6230 -3.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3530 -3.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8931 -4.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6230 -5.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1631 -5.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8931 -6.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4332 -7.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0028 -1.3025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4627 -0.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6525 -0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1124 -0.2111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9226 -0.0552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3023 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5965 -1.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5944 -0.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7622 0.2566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9521 0.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4120 0.7243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1420 -0.0552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6820 1.5039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1420 2.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3318 1.9716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2083 2.5952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0618 3.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0618 1.1921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7484 1.0361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2884 1.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6019 0.5684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3318 -0.2111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8719 -0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6019 -1.6143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1777 -1.3443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8013 -1.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3814 -1.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1610 -2.1544 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.1114 -2.6639 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6515 -1.1048 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3318 -2.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8719 -3.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6019 -3.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2083 -3.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7484 -3.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4783 -2.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6820 -0.6789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2221 0.8802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0323 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8424 1.1921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1124 1.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9226 2.1275 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1926 2.9071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6525 3.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9226 4.3103 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7021 4.0402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3258 4.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1430 4.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4131 5.3599 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8730 3.8008 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.3635 4.8503 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1926 5.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6525 5.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9226 6.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7327 6.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2728 6.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0028 5.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8424 3.3748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4627 1.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2728 1.6598 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5428 2.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8129 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6525 1.3480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3825 0.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2229 0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
6 3 1 0 0 0 0
6 7 1 1 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
6 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
19 18 1 0 0 0 0
19 20 1 6 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
24 21 1 0 0 0 0
24 25 1 0 0 0 0
26 25 1 0 0 0 0
26 27 1 6 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
30 29 1 0 0 0 0
30 31 1 6 0 0 0
31 32 1 0 0 0 0
33 30 1 0 0 0 0
33 34 1 1 0 0 0
34 35 1 0 0 0 0
33 36 1 0 0 0 0
36 26 1 0 0 0 0
36 37 1 6 0 0 0
37 38 1 0 0 0 0
39 38 1 6 0 0 0
39 40 1 1 0 0 0
40 41 1 0 0 0 0
39 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
42 45 1 0 0 0 0
39 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
46 51 1 0 0 0 0
38 52 2 0 0 0 0
24 53 1 6 0 0 0
24 54 1 0 0 0 0
55 54 1 0 0 0 0
55 56 1 0 0 0 0
57 56 1 0 0 0 0
57 58 1 6 0 0 0
58 59 1 0 0 0 0
60 59 1 6 0 0 0
60 61 1 1 0 0 0
61 62 1 0 0 0 0
60 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
63 66 1 0 0 0 0
60 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
67 72 1 0 0 0 0
59 73 2 0 0 0 0
57 74 1 0 0 0 0
75 74 1 0 0 0 0
75 76 1 6 0 0 0
75 77 1 0 0 0 0
2 77 1 0 0 0 0
55 78 1 6 0 0 0
55 79 1 0 0 0 0
19 79 1 0 0 0 0
17 80 2 0 0 0 0
M END
> <DATABASE_ID>
NP0332021
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@]12C[C@]([H])(O[C@]3([H])OC[C@@H](OC)[C@H](OC)[C@H]3OC(=O)[C@@](OC)(C3=CC=CC=C3)C(F)(F)F)C(C)(C)[C@]([H])(CC(=O)O[C@H](\C=C\C=C\CCCC=C)C(C)(C)[C@H](O)C[C@@H](C)C[C@H](C1)OC(=O)[C@@](OC)(C1=CC=CC=C1)C(F)(F)F)O2
> <INCHI_IDENTIFIER>
InChI=1S/C56H74F6O14/c1-11-12-13-14-15-16-23-28-42-51(3,4)41(63)30-35(2)29-38(73-49(65)53(69-9,55(57,58)59)36-24-19-17-20-25-36)31-39-32-43(52(5,6)44(72-39)33-45(64)74-42)75-48-47(46(68-8)40(67-7)34-71-48)76-50(66)54(70-10,56(60,61)62)37-26-21-18-22-27-37/h11,15-28,35,38-44,46-48,63H,1,12-14,29-34H2,2-10H3/b16-15+,28-23+/t35-,38+,39+,40+,41+,42+,43-,44-,46-,47+,48-,53-,54-/m0/s1
> <INCHI_KEY>
ZVGIBMNMNXIOIP-SMSRUMFSSA-N
> <FORMULA>
C56H74F6O14
> <MOLECULAR_WEIGHT>
1085.184
> <EXACT_MASS>
1084.498276041
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
150
> <JCHEM_AVERAGE_POLARIZABILITY>
107.98304947804968
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5R)-2-{[(1S,5R,7R,9R,11R,13R,15S)-7-hydroxy-6,6,9,16,16-pentamethyl-5-[(1E,3E)-nona-1,3,8-trien-1-yl]-3-oxo-11-{[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy}-4,17-dioxabicyclo[11.3.1]heptadecan-15-yl]oxy}-4,5-dimethoxyoxan-3-yl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
> <JCHEM_LOGP>
11.156899796333335
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.621468382986107
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9643697292818763
> <JCHEM_POLAR_SURFACE_AREA>
163.74
> <JCHEM_REFRACTIVITY>
267.47679999999986
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-2-{[(1S,5R,7R,9R,11R,13R,15S)-7-hydroxy-6,6,9,16,16-pentamethyl-5-[(1E,3E)-nona-1,3,8-trien-1-yl]-3-oxo-11-{[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy}-4,17-dioxabicyclo[11.3.1]heptadecan-15-yl]oxy}-4,5-dimethoxyoxan-3-yl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0332021 (Akunolide B bis-(S)-MTPA ester at C-9 and C-2')HEADER PROTEIN 24-OCT-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-OCT-23 0 HETATM 1 O UNK 0 10.701 0.188 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 12.213 0.479 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 13.221 -0.685 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 14.193 0.510 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 14.567 -1.434 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 12.717 -2.140 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 13.726 -3.304 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 13.221 -4.760 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 14.230 -5.924 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 13.726 -7.379 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 14.734 -8.543 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 14.230 -9.998 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 15.238 -11.162 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 14.734 -12.618 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 15.742 -13.782 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 11.205 -2.431 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 10.197 -1.267 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 8.685 -1.558 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 7.677 -0.394 0.000 0.00 0.00 C+0 HETATM 20 H UNK 0 9.189 -0.103 0.000 0.00 0.00 H+0 HETATM 21 C UNK 0 6.164 -0.685 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 6.714 -2.124 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 4.843 -1.476 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 5.156 0.479 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 3.644 0.188 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 2.636 1.352 0.000 0.00 0.00 C+0 HETATM 27 H UNK 0 2.132 -0.103 0.000 0.00 0.00 H+0 HETATM 28 O UNK 0 3.140 2.807 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 2.132 3.971 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 0.619 3.680 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -0.389 4.844 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 0.115 6.300 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 0.115 2.225 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.397 1.934 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -2.405 3.098 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 1.123 1.061 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 0.619 -0.394 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 1.628 -1.558 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 1.123 -3.013 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -0.332 -2.509 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -1.496 -3.518 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 2.579 -3.518 0.000 0.00 0.00 C+0 HETATM 43 F UNK 0 4.034 -4.022 0.000 0.00 0.00 F+0 HETATM 44 F UNK 0 2.075 -4.973 0.000 0.00 0.00 F+0 HETATM 45 F UNK 0 3.083 -2.062 0.000 0.00 0.00 F+0 HETATM 46 C UNK 0 0.619 -4.469 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 1.628 -5.633 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 1.123 -7.088 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.389 -7.379 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.397 -6.215 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -0.893 -4.760 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 3.140 -1.267 0.000 0.00 0.00 O+0 HETATM 53 H UNK 0 4.148 1.643 0.000 0.00 0.00 H+0 HETATM 54 C UNK 0 5.660 1.934 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 7.172 2.225 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 7.677 3.680 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 9.189 3.971 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 9.693 5.427 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 8.685 6.591 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 9.189 8.046 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 10.644 7.542 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 11.808 8.550 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 7.734 8.550 0.000 0.00 0.00 C+0 HETATM 64 F UNK 0 8.238 10.005 0.000 0.00 0.00 F+0 HETATM 65 F UNK 0 7.230 7.095 0.000 0.00 0.00 F+0 HETATM 66 F UNK 0 6.278 9.054 0.000 0.00 0.00 F+0 HETATM 67 C UNK 0 9.693 9.501 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 8.685 10.665 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 9.189 12.120 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 10.701 12.411 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 11.709 11.247 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 11.205 9.792 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 7.172 6.300 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 10.197 2.807 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 11.709 3.098 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 12.213 4.553 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 12.717 1.934 0.000 0.00 0.00 C+0 HETATM 78 H UNK 0 8.685 2.516 0.000 0.00 0.00 H+0 HETATM 79 O UNK 0 8.181 1.061 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 9.749 0.206 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 77 CONECT 3 2 4 5 6 CONECT 4 3 CONECT 5 3 CONECT 6 3 7 16 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 CONECT 16 6 17 CONECT 17 16 18 80 CONECT 18 17 19 CONECT 19 18 20 21 79 CONECT 20 19 CONECT 21 19 22 23 24 CONECT 22 21 CONECT 23 21 CONECT 24 21 25 53 54 CONECT 25 24 26 CONECT 26 25 27 28 36 CONECT 27 26 CONECT 28 26 29 CONECT 29 28 30 CONECT 30 29 31 33 CONECT 31 30 32 CONECT 32 31 CONECT 33 30 34 36 CONECT 34 33 35 CONECT 35 34 CONECT 36 33 26 37 CONECT 37 36 38 CONECT 38 37 39 52 CONECT 39 38 40 42 46 CONECT 40 39 41 CONECT 41 40 CONECT 42 39 43 44 45 CONECT 43 42 CONECT 44 42 CONECT 45 42 CONECT 46 39 47 51 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 46 CONECT 52 38 CONECT 53 24 CONECT 54 24 55 CONECT 55 54 56 78 79 CONECT 56 55 57 CONECT 57 56 58 74 CONECT 58 57 59 CONECT 59 58 60 73 CONECT 60 59 61 63 67 CONECT 61 60 62 CONECT 62 61 CONECT 63 60 64 65 66 CONECT 64 63 CONECT 65 63 CONECT 66 63 CONECT 67 60 68 72 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 69 71 CONECT 71 70 72 CONECT 72 71 67 CONECT 73 59 CONECT 74 57 75 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 2 CONECT 78 55 CONECT 79 55 19 CONECT 80 17 MASTER 0 0 0 0 0 0 0 0 80 0 168 0 END SMILES for NP0332021 (Akunolide B bis-(S)-MTPA ester at C-9 and C-2')[H][C@]12C[C@]([H])(O[C@]3([H])OC[C@@H](OC)[C@H](OC)[C@H]3OC(=O)[C@@](OC)(C3=CC=CC=C3)C(F)(F)F)C(C)(C)[C@]([H])(CC(=O)O[C@H](\C=C\C=C\CCCC=C)C(C)(C)[C@H](O)C[C@@H](C)C[C@H](C1)OC(=O)[C@@](OC)(C1=CC=CC=C1)C(F)(F)F)O2 INCHI for NP0332021 (Akunolide B bis-(S)-MTPA ester at C-9 and C-2')InChI=1S/C56H74F6O14/c1-11-12-13-14-15-16-23-28-42-51(3,4)41(63)30-35(2)29-38(73-49(65)53(69-9,55(57,58)59)36-24-19-17-20-25-36)31-39-32-43(52(5,6)44(72-39)33-45(64)74-42)75-48-47(46(68-8)40(67-7)34-71-48)76-50(66)54(70-10,56(60,61)62)37-26-21-18-22-27-37/h11,15-28,35,38-44,46-48,63H,1,12-14,29-34H2,2-10H3/b16-15+,28-23+/t35-,38+,39+,40+,41+,42+,43-,44-,46-,47+,48-,53-,54-/m0/s1 3D Structure for NP0332021 (Akunolide B bis-(S)-MTPA ester at C-9 and C-2') | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C56H74F6O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1085.1840 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1084.49828 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5R)-2-{[(1S,5R,7R,9R,11R,13R,15S)-7-hydroxy-6,6,9,16,16-pentamethyl-5-[(1E,3E)-nona-1,3,8-trien-1-yl]-3-oxo-11-{[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy}-4,17-dioxabicyclo[11.3.1]heptadecan-15-yl]oxy}-4,5-dimethoxyoxan-3-yl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5R)-2-{[(1S,5R,7R,9R,11R,13R,15S)-7-hydroxy-6,6,9,16,16-pentamethyl-5-[(1E,3E)-nona-1,3,8-trien-1-yl]-3-oxo-11-{[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy}-4,17-dioxabicyclo[11.3.1]heptadecan-15-yl]oxy}-4,5-dimethoxyoxan-3-yl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@]12C[C@]([H])(O[C@]3([H])OC[C@@H](OC)[C@H](OC)[C@H]3OC(=O)[C@@](OC)(C3=CC=CC=C3)C(F)(F)F)C(C)(C)[C@]([H])(CC(=O)O[C@H](\C=C\C=C\CCCC=C)C(C)(C)[C@H](O)C[C@@H](C)C[C@H](C1)OC(=O)[C@@](OC)(C1=CC=CC=C1)C(F)(F)F)O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H74F6O14/c1-11-12-13-14-15-16-23-28-42-51(3,4)41(63)30-35(2)29-38(73-49(65)53(69-9,55(57,58)59)36-24-19-17-20-25-36)31-39-32-43(52(5,6)44(72-39)33-45(64)74-42)75-48-47(46(68-8)40(67-7)34-71-48)76-50(66)54(70-10,56(60,61)62)37-26-21-18-22-27-37/h11,15-28,35,38-44,46-48,63H,1,12-14,29-34H2,2-10H3/b16-15+,28-23+/t35-,38+,39+,40+,41+,42+,43-,44-,46-,47+,48-,53-,54-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZVGIBMNMNXIOIP-SMSRUMFSSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
