IV1
Summary
| Name: | (1R,3S,5Z)-5-[(E)-3-[3,5-bis(6-methyl-6-oxidanyl-heptyl)phenyl]prop-2-enylidene]-4-methylidene-cyclohexane-1,3-diol |
| Formula: | C32 H50 O4 |
| Formal charge: | 0 |
| Formula weight: | 498.737 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{R},3~{S},5~{Z})-5-[(~{E})-3-[3,5-bis(6-methyl-6-oxidanyl-heptyl)phenyl]prop-2-enylidene]-4-methylidene-cyclohexane-1,3-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C32H50O4/c1-24-28(22-29(33)23-30(24)34)16-12-15-27-20-25(13-8-6-10-17-31(2,3)35)19-26(21-27)14-9-7-11-18-32(4,5)36/h12,15-16,19-21,29-30,33-36H,1,6-11,13-14,17-18,22-23H2,2-5H3/b15-12+,28-16-/t29-,30+/m1/s1 |
| InChIKey | InChI | 1.06 | KAXCFKOQLQAHBM-UHLYCMHWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(O)CCCCCc1cc(CCCCCC(C)(C)O)cc(\C=C\C=C2\C[C@@H](O)C[C@H](O)C2=C)c1 |
| SMILES | CACTVS | 3.385 | CC(C)(O)CCCCCc1cc(CCCCCC(C)(C)O)cc(C=CC=C2C[CH](O)C[CH](O)C2=C)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(CCCCCc1cc(cc(c1)/C=C/C=C\2/C[C@H](C[C@@H](C2=C)O)O)CCCCCC(C)(C)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(CCCCCc1cc(cc(c1)C=CC=C2CC(CC(C2=C)O)O)CCCCCC(C)(C)O)O |
