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1CA

Summary
Name:DESOXYCORTICOSTERONE
Synonyms:4-PREGNEN-21-OL-3,20-DIONE
DOC; 21-HYDROXYPROGESTERONE
Formula:C21 H30 O3
Formal charge:0
Formula weight:330.461 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(14beta)-21-hydroxypregn-4-ene-3,20-dione
OpenEye OEToolkits1.5.0(8S,9S,10R,13S,14S,17S)-17-(2-hydroxyethanoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C4C=C2C(C1CCC3(C(C(=O)CO)CCC3C1CC2)C)(C)CC4
SMILES_CANONICALCACTVS3.341C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO
SMILESCACTVS3.341C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[CH]2C(=O)CO
SMILES_CANONICALOpenEye OEToolkits1.5.0C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C
SMILESOpenEye OEToolkits1.5.0CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)CCC34C
InChIInChI1.03InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1
InChIKeyInChI1.03ZESRJSPZRDMNHY-YFWFAHHUSA-N

217705

PDB entries from 2024-03-27

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