基本情報
- CAS
23930-29-2- 標準SMILES
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C- InChIKey
NFVCQZNBRFPYOP-DAVHWALQSA-N- 分子式
- C21H34O3
- 平均分子量
- 334.5 g/mol
- 単同位体質量
- 334.25079494
概要
5alpha-pregnan-3alpha,11beta-diol-20-one is a C21-steroid that is 5alpha-pregnane substituted by an alpha-hydroxy group at position 3, a beta-hydroxy group at position 11 and an oxo group at position 20. It is a metabolite of progesterone. It is an 11beta-hydroxy steroid, a 3alpha-hydroxy steroid, a 20-oxo steroid and a C21-steroid. It derives from a hydride of a 5alpha-pregnane.
名称と識別子
- 優先名称
- (3alpha,5alpha,11beta)-3,11-Dihydroxypregnan-20-one
- IUPAC
- 1-[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-3,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
- 現地名
- 3α,11β-ジヒドロキシ-5α-プレグナン-20-オン
- 英語名
- 3α,11β-Dihydroxy-5α-pregnan-20-one
- 分子式
- C21H34O3
- 分子量
- 334.49
名称と別名
23930-29-2RefChem:207828(3alpha,5alpha,11beta)-3,11-Dihydroxypregnan-20-one3alpha,11beta-Dihydroxy-5alpha-pregnan-20-one3,11-Dihydroxypregnan-20-one #3,11diOH-DHP4CHEMBL2322582SCHEMBL114404825.alpha.-Pregnan-20-one, 3.alpha.,11.beta.-dihydroxy-CHEBI:233592NFVCQZNBRFPYOP-DAVHWALQSA-NDTXSID301275594
名称をさらに表示
3α,11β-ジヒドロキシ-5α-プレグナン-20-オン1-[(1S,3aS,3bS,5aS,7R,9aS,9bS,10S,11aS)-7,10-ジヒドロキシ-9a,11a-ジメチル-ヘキサデカヒドロ-1H-シクロペンタ[a]フェナントレン-1-イル]エタン-1-オン-pregnan-20-one-Dihydroxy-5α3α,11β-Dihydroxy-5α-pregnan-20-one
Pregnan-20-one, 3,11-dihydroxy-, (3.alpha.,5.alpha.,11.beta.)-3a,11b-di-hydroxy-5a-pregnan-20-one1-[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-3,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone5alpha-pregnan-3alpha,11beta-diol-20-one3alpha,11-Dihydroxy-5alpha-pregnan-20-one(3I+/-,5I+/-,11I(2))-3,11-Dihydroxypregnan-20-one
データベース識別子
物性
構造計算による物性
- XLogP
- 3.5
- 極性表面積
- 57.5 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 3
- 回転可能結合数
- 1
- 重原子数
- 24
- 形式電荷
- 0
- 複雑度
- 531
化学と産業
応用分野
使用3α,11β-Dihydroxy-5α-pregnan-20-one is a metabolite of progesterone (P755900). Progesterone is a cholesterol derived hormone which is critical for pregnancy. Progesterone is an immunomodulatory female sex steroid.
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