YSE
Summary
| Name: | (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-ethyl-5-oxidanyl-pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol |
| Formula: | C26 H42 O3 |
| Formal charge: | 0 |
| Formula weight: | 402.61 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.9.2 | (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-ethyl-5-oxidanyl-pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C26H42O3/c1-5-20(12-14-27)17(2)22-10-11-23-21(7-6-13-26(22,23)4)9-8-19-15-24(28)18(3)25(29)16-19/h8-9,17,20,22-25,27-29H,3,5-7,10-16H2,1-2,4H3/b21-9+/t17-,20+,22-,23+,24-,25-,26-/m1/s1 |
| InChIKey | InChI | 1.03 | MJSNOTROAGEHAK-HSPXBGPKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H](CCO)[C@@H](C)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C/3C[C@@H](O)C(=C)[C@H](O)C/3 |
| SMILES | CACTVS | 3.385 | CC[CH](CCO)[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC[C@@H](CCO)[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCC(CCO)C(C)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C |
