JB1
Summary
| Name: | (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-(2-hydroxyethyl)heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
| Formula: | C28 H46 O3 |
| Formal charge: | 0 |
| Formula weight: | 430.663 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(1R,2S)-2-(2-hydroxyethyl)-1-methylhexyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylidenecyclohexane-1,3-diol (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-(2-hydroxyethyl)heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C(C)C(CCCC)CCO)CCC12)CC(O)C3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCC[C@@H](CCO)[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3\C[C@@H](O)C[C@H](O)C3=C |
| SMILES | CACTVS | 3.341 | CCCC[CH](CCO)[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCC[C@@H](CCO)[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCC(CCO)C(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C28H46O3/c1-5-6-8-21(14-16-29)19(2)25-12-13-26-22(9-7-15-28(25,26)4)10-11-23-17-24(30)18-27(31)20(23)3/h10-11,19,21,24-27,29-31H,3,5-9,12-18H2,1-2,4H3/b22-10+,23-11-/t19-,21+,24-,25-,26+,27+,28-/m1/s1 |
| InChIKey | InChI | 1.03 | MBUIFNPNESWHQQ-LGKYDQOKSA-N |
