IFU
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]cyclohexane-1,3-diol |
| Formula: | C28 H48 O3 |
| Formal charge: | 0 |
| Formula weight: | 432.679 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]cyclohexane-1,3-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H48O3/c1-20(9-7-15-27(2,3)31)25-11-5-6-12-26-22(10-8-16-28(25,26)4)14-13-21-17-23(29)19-24(30)18-21/h13-14,20,23-26,29-31H,5-12,15-19H2,1-4H3/b22-14+/t20-,23-,24-,25+,26+,28-/m1/s1 |
| InChIKey | InChI | 1.06 | XEWIJHYWJALCQQ-UBGSZRSCSA-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)[CH2][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)[CH2][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[C@@H](C3)O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(CCCC(C)(C)O)C1CCCCC2C1(CCCC2=CC=C3CC(CC(C3)O)O)C |
