3G6
Summary
| Name: | (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid (non-preferred name) |
| Formula: | C22 H32 O3 |
| Formal charge: | 0 |
| Formula weight: | 344.488 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid (non-preferred name) |
| OpenEye OEToolkits | 1.9.2 | (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(C)C4CCC3C2C(C1(C(=CC(=O)CC1)CC2)C)CCC34C |
| InChI | InChI | 1.03 | InChI=1S/C22H32O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h12-13,16-19H,4-11H2,1-3H3,(H,24,25)/t13-,16-,17+,18-,19-,21-,22+/m0/s1 |
| InChIKey | InChI | 1.03 | QETBTXOVEBTJQH-WAMTXRNCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH]([CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(=O)O |
