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EQU

Summary
Name:EQUILENIN
Formula:C18 H18 O2
Formal charge:0
Formula weight:266.334 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.043-hydroxyestra-1,3,5(10),6,8-pentaen-17-one
OpenEye OEToolkits1.5.0(13S,14S)-3-hydroxy-13-methyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C4C3(CCc1c(ccc2c1ccc(O)c2)C3CC4)C
SMILES_CANONICALCACTVS3.341C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CCC2=O
SMILESCACTVS3.341C[C]12CCc3c(ccc4cc(O)ccc34)[CH]1CCC2=O
SMILES_CANONICALOpenEye OEToolkits1.5.0C[C@]12CCc3c4ccc(cc4ccc3[C@@H]1CCC2=O)O
SMILESOpenEye OEToolkits1.5.0CC12CCc3c4ccc(cc4ccc3C1CCC2=O)O
InChIInChI1.03InChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3/t16-,18-/m0/s1
InChIKeyInChI1.03PDRGHUMCVRDZLQ-WMZOPIPTSA-N

221716

PDB entries from 2024-06-26

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