A1IBM
Summary
| Name: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{S})-5-methyl-1-[(1~{R},2~{R})-2-(3-methyl-3-oxidanyl-butyl)cyclopropyl]-5-oxidanyl-hexyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
| Formula: | C34 H56 O4 |
| Formal charge: | 0 |
| Formula weight: | 528.806 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{S})-5-methyl-1-[(1~{R},2~{R})-2-(3-methyl-3-oxidanyl-butyl)cyclopropyl]-5-oxidanyl-hexyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C34H56O4/c1-22-24(19-26(35)21-31(22)36)12-11-23-9-7-17-34(6)29(23)13-14-30(34)27(10-8-16-32(2,3)37)28-20-25(28)15-18-33(4,5)38/h11-12,25-31,35-38H,1,7-10,13-21H2,2-6H3/b23-11+,24-12-/t25-,26+,27+,28-,29+,30-,31+,34+/m1/s1 |
| InChIKey | InChI | 1.06 | IKZQBCYVSWLJFE-OGUMBUAASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(O)CCC[C@@H]([C@@H]1C[C@H]1CCC(C)(C)O)[C@H]2CC[C@H]3\C(CCC[C@]23C)=C\C=C4\C[C@@H](O)C[C@H](O)C4=C |
| SMILES | CACTVS | 3.385 | CC(C)(O)CCC[CH]([CH]1C[CH]1CCC(C)(C)O)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2[C@@H](CCCC(C)(C)O)[C@@H]4C[C@H]4CCC(C)(C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2C(CCCC(C)(C)O)C4CC4CCC(C)(C)O |
