G80
Summary
| Name: | (3AS,4R,5S,6S,8R,9R,9AR,10R)-5-HYDROXY-4,6,9,10-TETRAMETHYL-1-OXO-6-VINYLDECAHYDRO-3A,9-PROPANOCYCLOPENTA[8]ANNULEN-8-YL (PIPERIDIN-4-YLTHIO)ACETATE |
| Formula: | C27 H43 N O4 S |
| Formal charge: | 0 |
| Formula weight: | 477.7 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl (piperidin-4-ylsulfanyl)acetate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1CCC42C1C(C)(C(C)CC2)C(OC(=O)CSC3CCNCC3)CC(\C=C)(C)C(O)C4C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)CSC4CCNCC4 |
| SMILES | CACTVS | 3.341 | C[CH]1CC[C]23CCC(=O)[CH]2[C]1(C)[CH](C[C](C)(C=C)[CH](O)[CH]3C)OC(=O)CSC4CCNCC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CSC4CCNCC4)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CSC4CCNCC4)C |
| InChI | InChI | 1.03 | InChI=1S/C27H43NO4S/c1-6-25(4)15-21(32-22(30)16-33-19-9-13-28-14-10-19)26(5)17(2)7-11-27(18(3)24(25)31)12-8-20(29)23(26)27/h6,17-19,21,23-24,28,31H,1,7-16H2,2-5H3/t17-,18+,21-,23+,24+,25-,26+,27+/m1/s1 |
| InChIKey | InChI | 1.03 | SFYIAMCXYRXIHH-MLOZCSCMSA-N |
