A1IQP
Summary
| Name: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R})-5-[~{tert}-butyl(dimethyl)silyl]pent-4-yn-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
| Formula: | C30 H48 O2 Si |
| Formal charge: | 0 |
| Formula weight: | 468.786 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})-1-[(2~{R})-5-[~{tert}-butyl(dimethyl)silyl]pent-4-yn-2-yl]-7~{a}-methyl-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/C30H48O2Si/c1-21(11-10-18-33(7,8)29(3,4)5)26-15-16-27-23(12-9-17-30(26,27)6)13-14-24-19-25(31)20-28(32)22(24)2/h13-14,21,25-28,31-32H,2,9,11-12,15-17,19-20H2,1,3-8H3/b23-13+,24-14-/t21-,25-,26-,27+,28+,30-/m1/s1 |
| InChIKey | InChI | 1.06 | PXYICUQZBKYXSJ-JJADZVGUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](CC#C[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3\C[C@@H](O)C[C@H](O)C3=C |
| SMILES | CACTVS | 3.385 | C[CH](CC#C[Si](C)(C)C(C)(C)C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](CC#C[Si](C)(C)C(C)(C)C)[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 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(CC#C[Si](C)(C)C(C)(C)C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C |
