A1IIL
Summary
| Name: | (8~{R},9~{S},10~{R},13~{R},14~{R},17~{S})-10,13-dimethyl-17-[(2~{R})-6-methylhept-5-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Synonyms: | desmost-1,4-diene-3-one |
| Formula: | C27 H40 O |
| Formal charge: | 0 |
| Formula weight: | 380.606 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (8~{R},9~{S},10~{R},13~{R},14~{R},17~{S})-10,13-dimethyl-17-[(2~{R})-6-methylhept-5-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H40O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,13,15,17,19,22-25H,6,8-12,14,16H2,1-5H3/t19-,22-,23+,24-,25+,26+,27-/m1/s1 |
| InChIKey | InChI | 1.06 | QZDFWWJJVPACDE-DZYNJOPRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](CCC=C(C)C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C |
| SMILES | CACTVS | 3.385 | C[CH](CCC=C(C)C)[CH]1CC[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)[CH]3CC[C]12C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](CCC=C(C)C)[C@@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@@H]2CCC4=CC(=O)C=C[C@]34C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(CCC=C(C)C)C1CCC2C1(CCC3C2CCC4=CC(=O)C=CC34C)C |
