17beta-Hydroxy-5beta-estran-3-one (HCID 21634212)

基本情報

標準SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O
InChIKey: RHVBIEJVJWNXBU-XZVKZCCLSA-N
分子式: C18H28O2
平均分子量: 276.4 g/mol

概要

17beta-hydroxy-5beta-estran-3-one is a C18 steroid with 5beta-configuration formed from nandrolone by reduction across the C4-C5 double bond. It has a role as a human metabolite. It is a 3-oxo-5beta-steroid and a 17beta-hydroxy steroid. It derives from a hydride of a 5beta-estrane.

名称と識別子

優先名称: 17beta-Hydroxy-5beta-estran-3-one
IUPAC: (5R,8R,9R,10S,13S,14S,17S)-17-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one

名称と別名

17beta-hydroxy-5beta-estran-3-one17b-Hydroxy-5b-estran-3-one(5beta,17beta)-17-hydroxyestran-3-one17beta-hydroxy-19-nor-5beta-androstan-3-oneSCHEMBL5863117CHEBI:87333RHVBIEJVJWNXBU-XZVKZCCLSA-N(5b,17b)-17-Hydroxyestran-3-one17b-Hydroxy-19-nor-5b-androstan-3-oneQ27159535(5R,8R,9R,10S,13S,14S,17S)-17-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one19468-31-6

データベース識別子

PubChem CID: 21634212
ChEBI: CHEBI:87333

物性

構造計算による物性

XLogP: 3.3
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 20
形式電荷: 0
複雑度: 418

化合物ノート

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