IG5
Summary
| Name: | (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-(3-oxidanylpropylidene)cyclohexane-1,3-diol |
| Formula: | C31 H52 O4 |
| Formal charge: | 0 |
| Formula weight: | 488.742 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-(3-oxidanylpropylidene)cyclohexane-1,3-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C31H52O4/c1-22(10-7-17-30(2,3)35)26-13-5-6-14-27-24(11-8-18-31(26,27)4)16-15-23-20-28(33)25(12-9-19-32)29(34)21-23/h12,15-16,22,26-29,32-35H,5-11,13-14,17-21H2,1-4H3/b23-15-,24-16+,25-12+/t22-,26+,27+,28-,29-,31-/m1/s1 |
| InChIKey | InChI | 1.06 | UMSSGYONEBAMGL-DNSSBSRKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](CCCC(C)(C)O)[C@@H]1CCCC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)\C(=C/CCO)[C@H](O)C3 |
| SMILES | CACTVS | 3.385 | C[CH](CCCC(C)(C)O)[CH]1CCCC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=CCCO)[CH](O)C3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](CCCC(C)(C)O)[C@@H]1CCCC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=CCCO)[C@@H](C3)O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(CCCC(C)(C)O)C1CCCCC2C1(CCCC2=CC=C3CC(C(=CCCO)C(C3)O)O)C |
