IG0
Summary
| Name: | (1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{R},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,8,9,9~{a}-hexahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2-methyl-cyclohexane-1,3-diol |
| Formula: | C29 H50 O3 |
| Formal charge: | 0 |
| Formula weight: | 446.706 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2-methyl-cyclohexane-1,3-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H50O3/c1-20(10-8-16-28(3,4)32)24-12-6-7-13-25-23(11-9-17-29(24,25)5)15-14-22-18-26(30)21(2)27(31)19-22/h14-15,20-21,24-27,30-32H,6-13,16-19H2,1-5H3/b22-14-,23-15+/t20-,21-,24+,25+,26-,27-,29-/m1/s1 |
| InChIKey | InChI | 1.06 | AVNUSPMNPZNONM-DHXJDUGVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](CCCC(C)(C)O)[C@@H]1CCCC[C@H]2C(/CCC[C@]12C)=C/[CH]=[C@]3C[C@@H](O)[CH](C)[C@H](O)C3 |
| SMILES | CACTVS | 3.385 | C[CH](CCCC(C)(C)O)[CH]1CCCC[CH]2C(CCC[C]12C)=C[CH]=[C]3C[CH](O)[CH](C)[CH](O)C3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1[C@@H](CC(=C/C=C/2\CCC[C@]3([C@H]2CCCC[C@H]3[C@H](C)CCCC(C)(C)O)C)C[C@H]1O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(CC(=CC=C2CCCC3(C2CCCCC3C(C)CCCC(C)(C)O)C)CC1O)O |
