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P9N

Summary
Name:Pregnanolone
Synonyms:(3alpha,5beta)-3-Hydroxypregnan-20-one
Formula:C21 H34 O2
Formal charge:0
Formula weight:318.493 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.61-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-10,13-dimethyl-3-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]ethanone

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16+,17-,18+,19+,20+,21-/m1/s1
InChIKeyInChI1.03AURFZBICLPNKBZ-YZRLXODZSA-N
SMILES_CANONICALCACTVS3.385CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SMILESCACTVS3.385CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
SMILES_CANONICALOpenEye OEToolkits2.0.6CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C
SMILESOpenEye OEToolkits2.0.6CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C

217705

PDB entries from 2024-03-27

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