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SummaryGeometryRelated PDB entries

KO3

Summary
Name:[(1~{S},4~{S},5~{S})-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol
Formula:C27 H42 O3
Formal charge:0
Formula weight:414.621 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7[(1~{S},4~{S},5~{S})-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C27H42O3/c1-8-9-10-11-12-26(2,3)19-14-23(29-6)25(24(15-19)30-7)20-13-18(17-28)21-16-22(20)27(21,4)5/h13-15,20-22,28H,8-12,16-17H2,1-7H3/t20-,21+,22-/m0/s1
InChIKeyInChI1.06CFMRIVODIXTERW-BDTNDASRSA-N
SMILES_CANONICALCACTVS3.385CCCCCCC(C)(C)c1cc(OC)c([C@H]2C=C(CO)[C@H]3C[C@@H]2C3(C)C)c(OC)c1
SMILESCACTVS3.385CCCCCCC(C)(C)c1cc(OC)c([CH]2C=C(CO)[CH]3C[CH]2C3(C)C)c(OC)c1
SMILES_CANONICALOpenEye OEToolkits2.0.7CCCCCCC(C)(C)c1cc(c(c(c1)OC)[C@H]2C=C([C@H]3C[C@@H]2C3(C)C)CO)OC
SMILESOpenEye OEToolkits2.0.7CCCCCCC(C)(C)c1cc(c(c(c1)OC)C2C=C(C3CC2C3(C)C)CO)OC

222415

PDB entries from 2024-07-10

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