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EQI

Summary
Name:EQUILIN
Formula:C18 H20 O2
Formal charge:0
Formula weight:268.35 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.043-hydroxyestra-1,3,5(10),7-tetraen-17-one
OpenEye OEToolkits1.5.0(9S,13S,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C3CCC4C2=CCc1c(ccc(O)c1)C2CCC34C
SMILES_CANONICALCACTVS3.341C[C@]12CC[C@H]3C(=CCc4cc(O)ccc34)[C@@H]1CCC2=O
SMILESCACTVS3.341C[C]12CC[CH]3C(=CCc4cc(O)ccc34)[CH]1CCC2=O
SMILES_CANONICALOpenEye OEToolkits1.5.0C[C@]12CC[C@@H]3c4ccc(cc4CC=C3[C@@H]1CCC2=O)O
SMILESOpenEye OEToolkits1.5.0CC12CCC3c4ccc(cc4CC=C3C1CCC2=O)O
InChIInChI1.03InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1
InChIKeyInChI1.03WKRLQDKEXYKHJB-HFTRVMKXSA-N

218853

PDB entries from 2024-04-24

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