5beta-Dihydroaldosterone
基本情報
- CAS
7305-52-4- 標準SMILES
C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12- InChIKey
IIBOWSHDTFRYKU-HLQMJBJHSA-N- 分子式
- C21H30O5
- 平均分子量
- 362.5 g/mol
- 単同位体質量
- 362.20932405
概要
5beta-dihydroaldosterone is a 3-oxo-5beta-steroid formed from aldosterone by reduction across the C4-C5 double bond. It has a role as a mouse metabolite and a human xenobiotic metabolite. It is a steroid aldehyde, a primary alpha-hydroxy ketone, a 3-oxo-5beta-steroid, an 11beta-hydroxy steroid, a 20-oxo steroid and a 18-oxo steroid. It is functionally related to an aldosterone. It derives from a hydride of a pregnane.
名称と識別子
- 優先名称
- 5beta-Dihydroaldosterone
- IUPAC
- (5R,8S,9S,10S,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbaldehyde
名称と別名
5beta-Dihydroaldosterone37V7EQE341Dihydroaldosterone, 5-betaUNII-37V7EQE3417305-52-411beta,21-Dihydroxy-3,20-dioxo-5beta-pregnan-18-alCHEBI:863895.BETA.-DIHYDROALDOSTERONEDIHYDROALDOSTERONE, 5-BETA.5beta-Pregnan-18-al, 11beta,21-dihydroxy-3,20-dioxo-Pregnan-18-al, 11,21-dihydroxy-3,20-dioxo-, (5beta,11beta)-5beta-pregnane-11beta,21-diol-3,20-one-18-al
名称をさらに表示
(5beta,11beta)-11,21-dihydroxy-3,20-dioxopregnan-18-al11.BETA.,21-DIHYDROXY-3,20-DIOXO-5.BETA.-PREGNAN-18-AL5.BETA.-PREGNAN-18-AL, 11.BETA.,21-DIHYDROXY-3,20-DIOXO-PREGNAN-18-AL, 11,21-DIHYDROXY-3,20-DIOXO-, (5.BETA.,11.BETA.)-RefChem:103539LMST02030276(5R,8S,9S,10S,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbaldehydeC05473
データベース識別子
- CAS
7305-52-4- PubChem CID
- 21151226
- ChEBI
CHEBI:86389- UNII
- 37V7EQE341
- Nikkaji
- J2.755.992A
物性
構造計算による物性
- XLogP
- 1.1
- 極性表面積
- 91.7 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 5
- 回転可能結合数
- 3
- 重原子数
- 26
- 形式電荷
- 0
- 複雑度
- 630
実験および物理化学的性質
LipidsLipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
関連反応
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化合物ノート
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