A1IQQ

(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R})-5-dimethylsilylpent-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

Created: 2024-10-02
Last modified:  2024-12-11

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Chemical Details

Formal Charge0
Atom Count69
Chiral Atom Count6
Bond Count71
Aromatic Bond Count0
2D diagram of A1IQQ
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Chemical Component Summary

Name(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R})-5-dimethylsilylpent-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
Systematic Name (OpenEye OEToolkits)(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R})-5-dimethylsilylpent-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
FormulaC26 H40 O2 Si
Molecular Weight412.68
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[CH](CC#C[SiH](C)C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
SMILESOpenEye OEToolkits2.0.7CC(CC#C[SiH](C)C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
Canonical SMILESCACTVS3.385 C[C@H](CC#C[SiH](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
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@H](CC#C[SiH](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
InChIInChI1.06 InChI=1S/C26H40O2Si/c1-18(8-7-15-29(4)5)23-12-13-24-20(9-6-14-26(23,24)3)10-11-21-16-22(27)17-25(28)19(21)2/h10-11,18,22-25,27-29H,2,6,8-9,12-14,16-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,26-/m1/s1
InChIKeyInChI1.06 JVSRRQWNCLSDIH-KPJOBTTESA-N