GYN
Summary
| Name: | GYMNODIMINE A |
| Formula: | C32 H47 N O4 |
| Formal charge: | 0 |
| Formula weight: | 509.72 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3S,5S)-5-[(4aR,8aS,9E,11S,14S,16R,17R,18E)-11-hydroxy-8,10,16,18-tetramethyl-3,4,5,6,8a,11,12,13,14,15,16,17,20,21-tetradecahydro-2H-14,17-epoxybenzo[2,3]cyclohexadeca[1,2-b]pyridin-7-yl]-3-methyldihydrofuran-2(3H)-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C5OC(C3=C(C2C=C(C(O)CCC4OC(C(=CCCC1=NCCCC12CC3)C)C(C)C4)C)C)CC5C |
| SMILES_CANONICAL | CACTVS | 3.352 | C[C@@H]1C[C@@H]2CC[C@H](O)C(=C/[C@H]3C(=C(CC[C@@]34CCCN=C4CC/C=C(C)/[C@@H]1O2)[C@@H]5C[C@H](C)C(=O)O5)C)/C |
| SMILES | CACTVS | 3.352 | C[CH]1C[CH]2CC[CH](O)C(=C[CH]3C(=C(CC[C]34CCCN=C4CCC=C(C)[CH]1O2)[CH]5C[CH](C)C(=O)O5)C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | C[C@@H]1C[C@@H]2CC[C@@H](/C(=C/[C@H]3C(=C(CC[C@@]34CCCN=C4CC\C=C(\[C@@H]1O2)/C)[C@@H]5C[C@@H](C(=O)O5)C)C)/C)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | CC1CC2CCC(C(=CC3C(=C(CCC34CCCN=C4CCC=C(C1O2)C)C5CC(C(=O)O5)C)C)C)O |
| InChI | InChI | 1.03 | InChI=1S/C32H47NO4/c1-19-8-6-9-29-32(13-7-15-33-29)14-12-25(28-18-22(4)31(35)37-28)23(5)26(32)17-20(2)27(34)11-10-24-16-21(3)30(19)36-24/h8,17,21-22,24,26-28,30,34H,6-7,9-16,18H2,1-5H3/b19-8+,20-17+/t21-,22+,24+,26+,27+,28+,30+,32+/m1/s1 |
| InChIKey | InChI | 1.03 | LFQBHRXYGKMZFS-XGHAUHBHSA-N |
