Structural Complex
Chemical ID: SV0
IUPAC Name: (1~{S},3~{Z})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},4~{R})-4-fluoranyl-6-methyl-6-oxidanyl-heptan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C=C1CCCC/C1=C/C=C1\CCCC2CCC[C@@H]12
InChI: InChI=1S/C18H26/c1-14-6-2-3-7-15(14)12-13-17-9-4-8-16-10-5-11-18(16)17/h12-13,16,18H,1-11H2/b15-12-,17-13+/t16-,18-/m1/s1
InChI Key: GBDZMYYBUXFGPL-VDTWJZRYSA-N
Physiochemical Descriptor:
Formula: C27 H43 F O2
Molecular weight: 418.628
Hydrogen Bond Acceptor: 2
Hydrogen Bond Donor: 2
Rotatable Bonds: 12
Heavy Atoms: 30
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (1~{S},3~{Z})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},4~{R})-4-fluoranyl-6-methyl-6-oxidanyl-heptan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C27H43FO2/c1-18-8-11-23(29)16-21(18)10-9-20-7-6-14-27(5)24(12-13-25(20)27)19(2)15-22(28)17-26(3,4)30/h9-10,19,22-25,29-30H,1,6-8,11-17H2,2-5H3/b20-9+,21-10-/t19-,22-,23+,24-,25+,27-/m1/s1
InChIKey InChI 1.06 GFRHQHOVEZIWBD-VCAQAZSGSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@H](C[C@@H](F)CC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C/3C[C@@H](O)CCC/3=C
SMILES CACTVS 3.385 C[CH](C[CH](F)CC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C[C@H](C[C@H](CC(C)(C)O)F)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
SMILES OpenEye OEToolkits 2.0.7 CC(CC(CC(C)(C)O)F)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
Chemical Database Mapping
Database Reference ID
PubChem 171037340
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