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Summary

Name:3-(2-{4-[2-(5-HYDROXY-2-METHYLENE-CYCLOHEXYLIDENE)-ETHYLIDENE]-7A-METHYL-OCTAHYDRO-INDEN-1-YL}-PROPYL)-PHENOL
Synonyms:22-(M-HYDROXYPHENYL)-23,24,25,26,27-PENTANOR VITAMIN D3
Formula:C28 H38 O2
Formal charge:0
Molecular weight:406.6 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.043-{(2R)-2-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]propyl}phenol (non-preferred name)
OpenEye OEToolkits1.5.03-[(2R)-2-[(1R,3aS,4E,7aR)-4-[2-[(5S)-5-hydroxy-2-methylidene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]phenol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04OC4CC(=C/C=C2\CCCC3(C)C(C(C)Cc1cccc(O)c1)CCC23)/C(=C)CC4
SMILES_CANONICALCACTVS3.341C[C@H](Cc1cccc(O)c1)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C4/C[C@@H](O)CCC4=C
SMILESCACTVS3.341C[CH](Cc1cccc(O)c1)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)CCC4=C
SMILES_CANONICALOpenEye OEToolkits1.5.0C[C@H](Cc1cccc(c1)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C4C[C@H](CCC4=C)O)C
SMILESOpenEye OEToolkits1.5.0CC(Cc1cccc(c1)O)C2CCC3C2(CCCC3=CC=C4CC(CCC4=C)O)C
InChIInChI1.03InChI=1S/C28H38O2/c1-19-9-12-25(30)18-23(19)11-10-22-7-5-15-28(3)26(13-14-27(22)28)20(2)16-21-6-4-8-24(29)17-21/h4,6,8,10-11,17,20,25-27,29-30H,1,5,7,9,12-16,18H2,2-3H3/b22-10+,23-11-/t20-,25+,26-,27+,28-/m1/s1
InChIKeyInChI1.03FUULLJKQLABNSA-YPMWTJJSSA-N
167132
PDB entries from 2020-07-29