A1IGV
(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(2~{S})-7-methyl-4-methylidene-7-oxidanyl-octan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
| Created: | 2024-07-02 |
| Last modified: | 2025-05-07 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 78 |
| Chiral Atom Count | 6 |
| Bond Count | 80 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| Name | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(2~{S})-7-methyl-4-methylidene-7-oxidanyl-octan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
| Systematic Name (OpenEye OEToolkits) | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(2~{S})-7-methyl-4-methylidene-7-oxidanyl-octan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
| Formula | C29 H46 O3 |
| Molecular Weight | 442.674 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | C[CH](CC(=C)CCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(CC(=C)CCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C |
| Canonical SMILES | CACTVS | 3.385 | C[C@@H](CC(=C)CCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C/3C[C@@H](O)C[C@H](O)C/3=C |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | C[C@@H](CC(=C)CCC(C)(C)O)[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 |
| InChI | InChI | 1.06 | InChI=1S/C29H46O3/c1-19(13-15-28(4,5)32)16-20(2)25-11-12-26-22(8-7-14-29(25,26)6)9-10-23-17-24(30)18-27(31)21(23)3/h9-10,20,24-27,30-32H,1,3,7-8,11-18H2,2,4-6H3/b22-9+,23-10-/t20-,24+,25-,26+,27+,29-/m1/s1 |
| InChIKey | InChI | 1.06 | LVXRHQNFZLEICU-LIOGGTHJSA-N |
