Showing NP-Card for 4-methyl-n-[(2s)-1-oxo-1-{[(5s,6e,8e,10z,13r,14r,15r,16e)-3,15,22-trihydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl]oxy}propan-2-yl]pentanimidic acid (NP0309031)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-09-11 03:18:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-09-11 03:18:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0309031 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 4-methyl-n-[(2s)-1-oxo-1-{[(5s,6e,8e,10z,13r,14r,15r,16e)-3,15,22-trihydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl]oxy}propan-2-yl]pentanimidic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0309031 (4-methyl-n-[(2s)-1-oxo-1-{[(5s,6e,8e,10z,13r,14r,15r,16e)-3,15,22-trihydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl]oxy}propan-2-yl]pentanimidic acid)Mrv1652307042107103D 94 95 0 0 0 0 999 V2000 -3.9674 4.4344 3.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8752 3.4203 2.5121 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7873 2.4277 2.7736 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0108 1.2244 3.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4951 0.3591 2.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0581 0.7357 1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2570 1.7597 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0823 2.0612 1.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1789 1.1528 1.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 -0.1540 1.2960 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8066 -0.3060 0.1203 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1234 -0.5197 0.5941 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2457 0.1432 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1209 1.0276 -0.6842 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5259 -0.2319 0.8276 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4520 0.1638 2.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6750 0.4680 0.3210 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8686 -0.2542 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8694 -1.4971 0.3264 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1278 0.3411 -0.4206 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2456 -0.7102 -0.4068 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5324 -0.0967 -0.8997 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3274 0.4000 -2.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9941 1.0448 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4843 -1.5355 -0.7029 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5477 -1.6096 -1.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8483 -1.5295 -1.3492 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7304 -1.1830 -2.6643 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6527 -2.7138 -1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2786 -3.6235 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7191 -2.9828 -1.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5413 -1.9125 -2.4264 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9735 -2.2549 -2.5080 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9980 -1.3751 -1.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9783 -0.9985 -2.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0529 -0.1989 -2.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9979 0.1525 -3.4704 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1139 0.2160 -1.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1574 -0.1322 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0828 -0.9414 -0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5367 0.4764 1.0099 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8108 1.1917 1.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0559 1.0679 3.2113 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7035 2.1436 1.6315 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9471 4.9258 3.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2039 5.2318 3.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8293 3.9983 4.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3710 2.7380 3.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8434 1.0170 4.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4196 -0.6824 2.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3764 0.1632 0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 2.3923 -0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9496 3.0709 1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 1.4396 2.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3216 -0.8618 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1010 -0.6499 1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8671 0.5201 -0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7073 -1.3142 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5091 -0.7060 2.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 0.6863 2.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2303 0.8774 2.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6563 1.4934 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9701 0.5891 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4302 1.2567 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0166 -1.5575 -1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4147 -1.1127 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3035 -0.9022 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2152 0.2114 -2.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1321 1.5121 -2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4501 -0.0614 -2.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1186 1.9657 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3055 1.1473 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9933 0.7836 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5998 -2.4227 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5635 -0.6048 -2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1798 -2.2911 -2.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 -1.9530 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4139 -0.6679 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2035 -0.3560 -2.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 -3.0093 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1211 -4.2847 0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -4.2039 -0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0643 -4.0197 -1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3257 -0.9040 -1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1252 -1.7768 -3.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1802 -2.3182 -3.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0743 -3.3364 -2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8954 -1.3565 -3.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7815 0.7422 -3.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9895 0.8546 -0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3106 -1.2453 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5988 0.4082 1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1383 3.1414 1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1723 1.7810 0.7392 H 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 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 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 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 11 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 3 1 0 0 0 0 40 34 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 3 48 1 1 0 0 0 4 49 1 0 0 0 0 5 50 1 0 0 0 0 6 51 1 0 0 0 0 7 52 1 0 0 0 0 8 53 1 0 0 0 0 9 54 1 0 0 0 0 10 55 1 0 0 0 0 10 56 1 0 0 0 0 11 57 1 6 0 0 0 15 58 1 1 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 17 62 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 67 1 6 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 25 74 1 1 0 0 0 26 75 1 0 0 0 0 26 76 1 0 0 0 0 26 77 1 0 0 0 0 27 78 1 1 0 0 0 28 79 1 0 0 0 0 30 80 1 0 0 0 0 30 81 1 0 0 0 0 30 82 1 0 0 0 0 31 83 1 0 0 0 0 32 84 1 0 0 0 0 32 85 1 0 0 0 0 33 86 1 0 0 0 0 33 87 1 0 0 0 0 35 88 1 0 0 0 0 37 89 1 0 0 0 0 38 90 1 0 0 0 0 40 91 1 0 0 0 0 41 92 1 0 0 0 0 44 93 1 0 0 0 0 44 94 1 0 0 0 0 M END 3D MOL for NP0309031 (4-methyl-n-[(2s)-1-oxo-1-{[(5s,6e,8e,10z,13r,14r,15r,16e)-3,15,22-trihydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl]oxy}propan-2-yl]pentanimidic acid)RDKit 3D 94 95 0 0 0 0 0 0 0 0999 V2000 -3.9674 4.4344 3.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8752 3.4203 2.5121 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7873 2.4277 2.7736 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0108 1.2244 3.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4951 0.3591 2.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0581 0.7357 1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2570 1.7597 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0823 2.0612 1.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1789 1.1528 1.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 -0.1540 1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8066 -0.3060 0.1203 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1234 -0.5197 0.5941 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2457 0.1432 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1209 1.0276 -0.6842 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5259 -0.2319 0.8276 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4520 0.1638 2.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6750 0.4680 0.3210 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8686 -0.2542 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8694 -1.4971 0.3264 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1278 0.3411 -0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2456 -0.7102 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5324 -0.0967 -0.8997 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3274 0.4000 -2.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9941 1.0448 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4843 -1.5355 -0.7029 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5477 -1.6096 -1.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8483 -1.5295 -1.3492 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7304 -1.1830 -2.6643 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6527 -2.7138 -1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2786 -3.6235 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7191 -2.9828 -1.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5413 -1.9125 -2.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9735 -2.2549 -2.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9980 -1.3751 -1.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9783 -0.9985 -2.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0529 -0.1989 -2.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9979 0.1525 -3.4704 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1139 0.2160 -1.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1574 -0.1322 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0828 -0.9414 -0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5367 0.4764 1.0099 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8108 1.1917 1.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0559 1.0679 3.2113 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7035 2.1436 1.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9471 4.9258 3.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2039 5.2318 3.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8293 3.9983 4.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3710 2.7380 3.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8434 1.0170 4.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4196 -0.6824 2.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3764 0.1632 0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 2.3923 -0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9496 3.0709 1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 1.4396 2.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3216 -0.8618 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1010 -0.6499 1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8671 0.5201 -0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7073 -1.3142 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5091 -0.7060 2.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 0.6863 2.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2303 0.8774 2.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6563 1.4934 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9701 0.5891 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4302 1.2567 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0166 -1.5575 -1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4147 -1.1127 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3035 -0.9022 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2152 0.2114 -2.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1321 1.5121 -2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4501 -0.0614 -2.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1186 1.9657 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3055 1.1473 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9933 0.7836 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5998 -2.4227 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5635 -0.6048 -2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1798 -2.2911 -2.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 -1.9530 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4139 -0.6679 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2035 -0.3560 -2.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 -3.0093 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1211 -4.2847 0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -4.2039 -0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0643 -4.0197 -1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3257 -0.9040 -1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1252 -1.7768 -3.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1802 -2.3182 -3.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0743 -3.3364 -2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8954 -1.3565 -3.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7815 0.7422 -3.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9895 0.8546 -0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3106 -1.2453 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5988 0.4082 1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1383 3.1414 1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1723 1.7810 0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 11 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 2 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 1 0 36 38 2 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 3 1 0 40 34 1 0 1 45 1 0 1 46 1 0 1 47 1 0 3 48 1 1 4 49 1 0 5 50 1 0 6 51 1 0 7 52 1 0 8 53 1 0 9 54 1 0 10 55 1 0 10 56 1 0 11 57 1 6 15 58 1 1 16 59 1 0 16 60 1 0 16 61 1 0 17 62 1 0 20 63 1 0 20 64 1 0 21 65 1 0 21 66 1 0 22 67 1 6 23 68 1 0 23 69 1 0 23 70 1 0 24 71 1 0 24 72 1 0 24 73 1 0 25 74 1 1 26 75 1 0 26 76 1 0 26 77 1 0 27 78 1 1 28 79 1 0 30 80 1 0 30 81 1 0 30 82 1 0 31 83 1 0 32 84 1 0 32 85 1 0 33 86 1 0 33 87 1 0 35 88 1 0 37 89 1 0 38 90 1 0 40 91 1 0 41 92 1 0 44 93 1 0 44 94 1 0 M END 3D SDF for NP0309031 (4-methyl-n-[(2s)-1-oxo-1-{[(5s,6e,8e,10z,13r,14r,15r,16e)-3,15,22-trihydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl]oxy}propan-2-yl]pentanimidic acid)Mrv1652307042107103D 94 95 0 0 0 0 999 V2000 -3.9674 4.4344 3.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8752 3.4203 2.5121 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7873 2.4277 2.7736 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0108 1.2244 3.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4951 0.3591 2.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0581 0.7357 1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2570 1.7597 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0823 2.0612 1.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1789 1.1528 1.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 -0.1540 1.2960 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8066 -0.3060 0.1203 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1234 -0.5197 0.5941 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2457 0.1432 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1209 1.0276 -0.6842 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5259 -0.2319 0.8276 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4520 0.1638 2.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6750 0.4680 0.3210 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8686 -0.2542 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8694 -1.4971 0.3264 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1278 0.3411 -0.4206 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2456 -0.7102 -0.4068 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5324 -0.0967 -0.8997 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3274 0.4000 -2.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9941 1.0448 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4843 -1.5355 -0.7029 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5477 -1.6096 -1.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8483 -1.5295 -1.3492 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7304 -1.1830 -2.6643 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6527 -2.7138 -1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2786 -3.6235 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7191 -2.9828 -1.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5413 -1.9125 -2.4264 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9735 -2.2549 -2.5080 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9980 -1.3751 -1.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9783 -0.9985 -2.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0529 -0.1989 -2.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9979 0.1525 -3.4704 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1139 0.2160 -1.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1574 -0.1322 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0828 -0.9414 -0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5367 0.4764 1.0099 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8108 1.1917 1.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0559 1.0679 3.2113 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7035 2.1436 1.6315 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9471 4.9258 3.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2039 5.2318 3.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8293 3.9983 4.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3710 2.7380 3.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8434 1.0170 4.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4196 -0.6824 2.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3764 0.1632 0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 2.3923 -0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9496 3.0709 1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 1.4396 2.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3216 -0.8618 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1010 -0.6499 1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8671 0.5201 -0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7073 -1.3142 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5091 -0.7060 2.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 0.6863 2.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2303 0.8774 2.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6563 1.4934 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9701 0.5891 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4302 1.2567 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0166 -1.5575 -1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4147 -1.1127 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3035 -0.9022 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2152 0.2114 -2.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1321 1.5121 -2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4501 -0.0614 -2.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1186 1.9657 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3055 1.1473 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9933 0.7836 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5998 -2.4227 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5635 -0.6048 -2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1798 -2.2911 -2.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 -1.9530 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4139 -0.6679 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2035 -0.3560 -2.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 -3.0093 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1211 -4.2847 0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -4.2039 -0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0643 -4.0197 -1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3257 -0.9040 -1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1252 -1.7768 -3.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1802 -2.3182 -3.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0743 -3.3364 -2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8954 -1.3565 -3.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7815 0.7422 -3.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9895 0.8546 -0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3106 -1.2453 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5988 0.4082 1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1383 3.1414 1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1723 1.7810 0.7392 H 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 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 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 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 11 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 3 1 0 0 0 0 40 34 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 3 48 1 1 0 0 0 4 49 1 0 0 0 0 5 50 1 0 0 0 0 6 51 1 0 0 0 0 7 52 1 0 0 0 0 8 53 1 0 0 0 0 9 54 1 0 0 0 0 10 55 1 0 0 0 0 10 56 1 0 0 0 0 11 57 1 6 0 0 0 15 58 1 1 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 17 62 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 67 1 6 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 25 74 1 1 0 0 0 26 75 1 0 0 0 0 26 76 1 0 0 0 0 26 77 1 0 0 0 0 27 78 1 1 0 0 0 28 79 1 0 0 0 0 30 80 1 0 0 0 0 30 81 1 0 0 0 0 30 82 1 0 0 0 0 31 83 1 0 0 0 0 32 84 1 0 0 0 0 32 85 1 0 0 0 0 33 86 1 0 0 0 0 33 87 1 0 0 0 0 35 88 1 0 0 0 0 37 89 1 0 0 0 0 38 90 1 0 0 0 0 40 91 1 0 0 0 0 41 92 1 0 0 0 0 44 93 1 0 0 0 0 44 94 1 0 0 0 0 M END > <DATABASE_ID> NP0309031 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C2=C([H])C(=C1[H])C([H])([H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/[C@@]([H])(OC([H])([H])[H])C([H])([H])C(=O)N2[H] > <INCHI_IDENTIFIER> InChI=1S/C35H50N2O7/c1-23(2)17-18-32(39)36-26(5)35(42)44-31-16-11-9-7-8-10-15-30(43-6)22-33(40)37-28-19-27(20-29(38)21-28)14-12-13-24(3)34(41)25(31)4/h7-11,13,15,19-21,23,25-26,30-31,34,38,41H,12,14,16-18,22H2,1-6H3,(H,36,39)(H,37,40)/b8-7-,11-9-,15-10-,24-13-/t25-,26-,30+,31+,34-/m0/s1 > <INCHI_KEY> JJBUXIPSVLPJSA-SACANVCWSA-N > <FORMULA> C35H50N2O7 > <MOLECULAR_WEIGHT> 610.792 > <EXACT_MASS> 610.361801958 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 94 > <JCHEM_AVERAGE_POLARIZABILITY> 69.83234457195621 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (5S,6Z,8Z,10Z,13R,14R,15R,16Z)-15,22-dihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(24),6,8,10,16,20,22-heptaen-13-yl (2S)-2-(4-methylpentanamido)propanoate > <ALOGPS_LOGP> 5.40 > <JCHEM_LOGP> 5.371211027666666 > <ALOGPS_LOGS> -5.65 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.828978739536147 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.322822043844617 > <JCHEM_PKA_STRONGEST_BASIC> -1.3325762633932219 > <JCHEM_POLAR_SURFACE_AREA> 134.19 > <JCHEM_REFRACTIVITY> 177.82610000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.35e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (5S,6Z,8Z,10Z,13R,14R,15R,16Z)-15,22-dihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(24),6,8,10,16,20,22-heptaen-13-yl (2S)-2-(4-methylpentanamido)propanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0309031 (4-methyl-n-[(2s)-1-oxo-1-{[(5s,6e,8e,10z,13r,14r,15r,16e)-3,15,22-trihydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl]oxy}propan-2-yl]pentanimidic acid)RDKit 3D 94 95 0 0 0 0 0 0 0 0999 V2000 -3.9674 4.4344 3.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8752 3.4203 2.5121 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7873 2.4277 2.7736 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0108 1.2244 3.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4951 0.3591 2.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0581 0.7357 1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2570 1.7597 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0823 2.0612 1.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1789 1.1528 1.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 -0.1540 1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8066 -0.3060 0.1203 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1234 -0.5197 0.5941 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2457 0.1432 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1209 1.0276 -0.6842 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5259 -0.2319 0.8276 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4520 0.1638 2.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6750 0.4680 0.3210 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8686 -0.2542 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8694 -1.4971 0.3264 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1278 0.3411 -0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2456 -0.7102 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5324 -0.0967 -0.8997 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3274 0.4000 -2.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9941 1.0448 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4843 -1.5355 -0.7029 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5477 -1.6096 -1.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8483 -1.5295 -1.3492 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7304 -1.1830 -2.6643 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6527 -2.7138 -1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2786 -3.6235 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7191 -2.9828 -1.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5413 -1.9125 -2.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9735 -2.2549 -2.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9980 -1.3751 -1.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9783 -0.9985 -2.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0529 -0.1989 -2.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9979 0.1525 -3.4704 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1139 0.2160 -1.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1574 -0.1322 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0828 -0.9414 -0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5367 0.4764 1.0099 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8108 1.1917 1.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0559 1.0679 3.2113 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7035 2.1436 1.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9471 4.9258 3.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2039 5.2318 3.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8293 3.9983 4.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3710 2.7380 3.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8434 1.0170 4.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4196 -0.6824 2.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3764 0.1632 0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 2.3923 -0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9496 3.0709 1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 1.4396 2.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3216 -0.8618 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1010 -0.6499 1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8671 0.5201 -0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7073 -1.3142 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5091 -0.7060 2.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 0.6863 2.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2303 0.8774 2.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6563 1.4934 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9701 0.5891 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4302 1.2567 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0166 -1.5575 -1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4147 -1.1127 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3035 -0.9022 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2152 0.2114 -2.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1321 1.5121 -2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4501 -0.0614 -2.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1186 1.9657 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3055 1.1473 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9933 0.7836 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5998 -2.4227 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5635 -0.6048 -2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1798 -2.2911 -2.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 -1.9530 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4139 -0.6679 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2035 -0.3560 -2.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 -3.0093 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1211 -4.2847 0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -4.2039 -0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0643 -4.0197 -1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3257 -0.9040 -1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1252 -1.7768 -3.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1802 -2.3182 -3.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0743 -3.3364 -2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8954 -1.3565 -3.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7815 0.7422 -3.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9895 0.8546 -0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3106 -1.2453 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5988 0.4082 1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1383 3.1414 1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1723 1.7810 0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 11 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 2 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 1 0 36 38 2 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 3 1 0 40 34 1 0 1 45 1 0 1 46 1 0 1 47 1 0 3 48 1 1 4 49 1 0 5 50 1 0 6 51 1 0 7 52 1 0 8 53 1 0 9 54 1 0 10 55 1 0 10 56 1 0 11 57 1 6 15 58 1 1 16 59 1 0 16 60 1 0 16 61 1 0 17 62 1 0 20 63 1 0 20 64 1 0 21 65 1 0 21 66 1 0 22 67 1 6 23 68 1 0 23 69 1 0 23 70 1 0 24 71 1 0 24 72 1 0 24 73 1 0 25 74 1 1 26 75 1 0 26 76 1 0 26 77 1 0 27 78 1 1 28 79 1 0 30 80 1 0 30 81 1 0 30 82 1 0 31 83 1 0 32 84 1 0 32 85 1 0 33 86 1 0 33 87 1 0 35 88 1 0 37 89 1 0 38 90 1 0 40 91 1 0 41 92 1 0 44 93 1 0 44 94 1 0 M END PDB for NP0309031 (4-methyl-n-[(2s)-1-oxo-1-{[(5s,6e,8e,10z,13r,14r,15r,16e)-3,15,22-trihydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl]oxy}propan-2-yl]pentanimidic acid)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -3.967 4.434 3.435 0.00 0.00 C+0 HETATM 2 O UNK 0 -3.875 3.420 2.512 0.00 0.00 O+0 HETATM 3 C UNK 0 -4.787 2.428 2.774 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.011 1.224 3.237 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.495 0.359 2.386 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.058 0.736 1.057 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.257 1.760 0.835 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.082 2.061 1.627 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.179 1.153 1.926 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.096 -0.154 1.296 0.00 0.00 C+0 HETATM 11 C UNK 0 0.807 -0.306 0.120 0.00 0.00 C+0 HETATM 12 O UNK 0 2.123 -0.520 0.594 0.00 0.00 O+0 HETATM 13 C UNK 0 3.246 0.143 0.194 0.00 0.00 C+0 HETATM 14 O UNK 0 3.121 1.028 -0.684 0.00 0.00 O+0 HETATM 15 C UNK 0 4.526 -0.232 0.828 0.00 0.00 C+0 HETATM 16 C UNK 0 4.452 0.164 2.323 0.00 0.00 C+0 HETATM 17 N UNK 0 5.675 0.468 0.321 0.00 0.00 N+0 HETATM 18 C UNK 0 6.869 -0.254 0.086 0.00 0.00 C+0 HETATM 19 O UNK 0 6.869 -1.497 0.326 0.00 0.00 O+0 HETATM 20 C UNK 0 8.128 0.341 -0.421 0.00 0.00 C+0 HETATM 21 C UNK 0 9.246 -0.710 -0.407 0.00 0.00 C+0 HETATM 22 C UNK 0 10.532 -0.097 -0.900 0.00 0.00 C+0 HETATM 23 C UNK 0 10.327 0.400 -2.303 0.00 0.00 C+0 HETATM 24 C UNK 0 10.994 1.045 -0.017 0.00 0.00 C+0 HETATM 25 C UNK 0 0.484 -1.536 -0.703 0.00 0.00 C+0 HETATM 26 C UNK 0 1.548 -1.610 -1.807 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.848 -1.530 -1.349 0.00 0.00 C+0 HETATM 28 O UNK 0 -0.730 -1.183 -2.664 0.00 0.00 O+0 HETATM 29 C UNK 0 -1.653 -2.714 -1.077 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.279 -3.624 0.018 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.719 -2.983 -1.799 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.541 -1.913 -2.426 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.973 -2.255 -2.508 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.998 -1.375 -1.865 0.00 0.00 C+0 HETATM 35 C UNK 0 -6.978 -0.999 -2.816 0.00 0.00 C+0 HETATM 36 C UNK 0 -8.053 -0.199 -2.515 0.00 0.00 C+0 HETATM 37 O UNK 0 -8.998 0.153 -3.470 0.00 0.00 O+0 HETATM 38 C UNK 0 -8.114 0.216 -1.218 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.157 -0.132 -0.229 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.083 -0.941 -0.558 0.00 0.00 C+0 HETATM 41 N UNK 0 -7.537 0.476 1.010 0.00 0.00 N+0 HETATM 42 C UNK 0 -6.811 1.192 1.994 0.00 0.00 C+0 HETATM 43 O UNK 0 -7.056 1.068 3.211 0.00 0.00 O+0 HETATM 44 C UNK 0 -5.704 2.144 1.632 0.00 0.00 C+0 HETATM 45 H UNK 0 -4.947 4.926 3.466 0.00 0.00 H+0 HETATM 46 H UNK 0 -3.204 5.232 3.278 0.00 0.00 H+0 HETATM 47 H UNK 0 -3.829 3.998 4.472 0.00 0.00 H+0 HETATM 48 H UNK 0 -5.371 2.738 3.684 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.843 1.017 4.300 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.420 -0.682 2.741 0.00 0.00 H+0 HETATM 51 H UNK 0 -3.376 0.163 0.190 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.554 2.392 -0.024 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.950 3.071 1.969 0.00 0.00 H+0 HETATM 54 H UNK 0 0.538 1.440 2.704 0.00 0.00 H+0 HETATM 55 H UNK 0 0.322 -0.862 2.084 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.101 -0.650 1.132 0.00 0.00 H+0 HETATM 57 H UNK 0 0.867 0.520 -0.585 0.00 0.00 H+0 HETATM 58 H UNK 0 4.707 -1.314 0.836 0.00 0.00 H+0 HETATM 59 H UNK 0 4.509 -0.706 2.981 0.00 0.00 H+0 HETATM 60 H UNK 0 3.479 0.686 2.508 0.00 0.00 H+0 HETATM 61 H UNK 0 5.230 0.877 2.602 0.00 0.00 H+0 HETATM 62 H UNK 0 5.656 1.493 0.119 0.00 0.00 H+0 HETATM 63 H UNK 0 7.970 0.589 -1.506 0.00 0.00 H+0 HETATM 64 H UNK 0 8.430 1.257 0.079 0.00 0.00 H+0 HETATM 65 H UNK 0 9.017 -1.558 -1.085 0.00 0.00 H+0 HETATM 66 H UNK 0 9.415 -1.113 0.609 0.00 0.00 H+0 HETATM 67 H UNK 0 11.303 -0.902 -0.887 0.00 0.00 H+0 HETATM 68 H UNK 0 11.215 0.211 -2.926 0.00 0.00 H+0 HETATM 69 H UNK 0 10.132 1.512 -2.327 0.00 0.00 H+0 HETATM 70 H UNK 0 9.450 -0.061 -2.809 0.00 0.00 H+0 HETATM 71 H UNK 0 11.119 1.966 -0.586 0.00 0.00 H+0 HETATM 72 H UNK 0 10.306 1.147 0.846 0.00 0.00 H+0 HETATM 73 H UNK 0 11.993 0.784 0.412 0.00 0.00 H+0 HETATM 74 H UNK 0 0.600 -2.423 -0.055 0.00 0.00 H+0 HETATM 75 H UNK 0 1.563 -0.605 -2.277 0.00 0.00 H+0 HETATM 76 H UNK 0 1.180 -2.291 -2.631 0.00 0.00 H+0 HETATM 77 H UNK 0 2.502 -1.953 -1.406 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.414 -0.668 -0.874 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.204 -0.356 -2.931 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.063 -3.009 0.920 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.121 -4.285 0.337 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.358 -4.204 -0.183 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.064 -4.020 -1.977 0.00 0.00 H+0 HETATM 84 H UNK 0 -3.326 -0.904 -1.960 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.125 -1.777 -3.442 0.00 0.00 H+0 HETATM 86 H UNK 0 -5.180 -2.318 -3.636 0.00 0.00 H+0 HETATM 87 H UNK 0 -5.074 -3.336 -2.139 0.00 0.00 H+0 HETATM 88 H UNK 0 -6.895 -1.357 -3.853 0.00 0.00 H+0 HETATM 89 H UNK 0 -9.781 0.742 -3.230 0.00 0.00 H+0 HETATM 90 H UNK 0 -8.989 0.855 -0.978 0.00 0.00 H+0 HETATM 91 H UNK 0 -5.311 -1.245 0.237 0.00 0.00 H+0 HETATM 92 H UNK 0 -8.599 0.408 1.271 0.00 0.00 H+0 HETATM 93 H UNK 0 -6.138 3.141 1.325 0.00 0.00 H+0 HETATM 94 H UNK 0 -5.172 1.781 0.739 0.00 0.00 H+0 CONECT 1 2 45 46 47 CONECT 2 1 3 CONECT 3 2 4 44 48 CONECT 4 3 5 49 CONECT 5 4 6 50 CONECT 6 5 7 51 CONECT 7 6 8 52 CONECT 8 7 9 53 CONECT 9 8 10 54 CONECT 10 9 11 55 56 CONECT 11 10 12 25 57 CONECT 12 11 13 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 17 58 CONECT 16 15 59 60 61 CONECT 17 15 18 62 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 63 64 CONECT 21 20 22 65 66 CONECT 22 21 23 24 67 CONECT 23 22 68 69 70 CONECT 24 22 71 72 73 CONECT 25 11 26 27 74 CONECT 26 25 75 76 77 CONECT 27 25 28 29 78 CONECT 28 27 79 CONECT 29 27 30 31 CONECT 30 29 80 81 82 CONECT 31 29 32 83 CONECT 32 31 33 84 85 CONECT 33 32 34 86 87 CONECT 34 33 35 40 CONECT 35 34 36 88 CONECT 36 35 37 38 CONECT 37 36 89 CONECT 38 36 39 90 CONECT 39 38 40 41 CONECT 40 39 34 91 CONECT 41 39 42 92 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 3 93 94 CONECT 45 1 CONECT 46 1 CONECT 47 1 CONECT 48 3 CONECT 49 4 CONECT 50 5 CONECT 51 6 CONECT 52 7 CONECT 53 8 CONECT 54 9 CONECT 55 10 CONECT 56 10 CONECT 57 11 CONECT 58 15 CONECT 59 16 CONECT 60 16 CONECT 61 16 CONECT 62 17 CONECT 63 20 CONECT 64 20 CONECT 65 21 CONECT 66 21 CONECT 67 22 CONECT 68 23 CONECT 69 23 CONECT 70 23 CONECT 71 24 CONECT 72 24 CONECT 73 24 CONECT 74 25 CONECT 75 26 CONECT 76 26 CONECT 77 26 CONECT 78 27 CONECT 79 28 CONECT 80 30 CONECT 81 30 CONECT 82 30 CONECT 83 31 CONECT 84 32 CONECT 85 32 CONECT 86 33 CONECT 87 33 CONECT 88 35 CONECT 89 37 CONECT 90 38 CONECT 91 40 CONECT 92 41 CONECT 93 44 CONECT 94 44 MASTER 0 0 0 0 0 0 0 0 94 0 190 0 END 3D PDB for NP0309031 (4-methyl-n-[(2s)-1-oxo-1-{[(5s,6e,8e,10z,13r,14r,15r,16e)-3,15,22-trihydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl]oxy}propan-2-yl]pentanimidic acid)SMILES for NP0309031 (4-methyl-n-[(2s)-1-oxo-1-{[(5s,6e,8e,10z,13r,14r,15r,16e)-3,15,22-trihydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl]oxy}propan-2-yl]pentanimidic acid)[H]OC1=C([H])C2=C([H])C(=C1[H])C([H])([H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/[C@@]([H])(OC([H])([H])[H])C([H])([H])C(=O)N2[H] INCHI for NP0309031 (4-methyl-n-[(2s)-1-oxo-1-{[(5s,6e,8e,10z,13r,14r,15r,16e)-3,15,22-trihydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl]oxy}propan-2-yl]pentanimidic acid)InChI=1S/C35H50N2O7/c1-23(2)17-18-32(39)36-26(5)35(42)44-31-16-11-9-7-8-10-15-30(43-6)22-33(40)37-28-19-27(20-29(38)21-28)14-12-13-24(3)34(41)25(31)4/h7-11,13,15,19-21,23,25-26,30-31,34,38,41H,12,14,16-18,22H2,1-6H3,(H,36,39)(H,37,40)/b8-7-,11-9-,15-10-,24-13-/t25-,26-,30+,31+,34-/m0/s1 Structure for NP0309031 (4-methyl-n-[(2s)-1-oxo-1-{[(5s,6e,8e,10z,13r,14r,15r,16e)-3,15,22-trihydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl]oxy}propan-2-yl]pentanimidic acid)3D Structure for NP0309031 (4-methyl-n-[(2s)-1-oxo-1-{[(5s,6e,8e,10z,13r,14r,15r,16e)-3,15,22-trihydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl]oxy}propan-2-yl]pentanimidic acid) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C35H50N2O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 610.7920 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 610.36180 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (5S,6Z,8Z,10Z,13R,14R,15R,16Z)-15,22-dihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(24),6,8,10,16,20,22-heptaen-13-yl (2S)-2-(4-methylpentanamido)propanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (5S,6Z,8Z,10Z,13R,14R,15R,16Z)-15,22-dihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(24),6,8,10,16,20,22-heptaen-13-yl (2S)-2-(4-methylpentanamido)propanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C2=C([H])C(=C1[H])C([H])([H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/[C@@]([H])(OC([H])([H])[H])C([H])([H])C(=O)N2[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C35H50N2O7/c1-23(2)17-18-32(39)36-26(5)35(42)44-31-16-11-9-7-8-10-15-30(43-6)22-33(40)37-28-19-27(20-29(38)21-28)14-12-13-24(3)34(41)25(31)4/h7-11,13,15,19-21,23,25-26,30-31,34,38,41H,12,14,16-18,22H2,1-6H3,(H,36,39)(H,37,40)/b8-7-,11-9-,15-10-,24-13-/t25-,26-,30+,31+,34-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JJBUXIPSVLPJSA-SACANVCWSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|