基本情報
- CAS
666752-60-9- 標準SMILES
C[C@H](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- InChIKey
YWYQTGBBEZQBGO-BERLURQNSA-N- 分子式
- C21H36O2
- 平均分子量
- 320.5 g/mol
- 単同位体質量
- 320.27153039
概要
Pregnanediol is a corticosteroid hormone. It is a tautomer of a 5beta-pregnane-3beta,20alpha-diol.
名称と識別子
- 優先名称
- Pregnanediol
- IUPAC
- (3R,5R,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
名称と別名
pregnanediol80-92-2Pregnandiol5beta-Pregnane-3alpha,20alpha-diolNSC-47462NSC-1612JR3JD1Y22C3alpha,20alpha-Dihydroxy-5beta-pregnane(3R,5R,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-olDTXSID60462185-beta-Pregnane-3, 20-diol(3R,5R,8R,9S,10S,13S,14S,17S)-17-((1S)-1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-3-ol
名称をさらに表示
RefChem:868466DTXCID801767851201-313-7DiolPregnandiol [JAN]5b-Pregnane-3a,20a-diol5-beta-Pregnane-3-alpha,20-alpha-diolMFCD00064141
データベース識別子
- CAS
666752-60-9、80-92-2- PubChem CID
- 219833
- ChEMBL
CHEMBL269897- ChEBI
CHEBI:8387- UNII
- JR3JD1Y22C
物性
構造計算による物性
- XLogP
- 5.2
- 極性表面積
- 40.5 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 2
- 回転可能結合数
- 1
- 重原子数
- 23
- 形式電荷
- 0
- 複雑度
- 463
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]
SpringerMaterials PropertiesCrystal structure
Melting Point243.5 °C
Physical DescriptionSolid
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
危険有害性情報
Regulatory InformationPregnane-3,20-diol, (3.alpha.,5.beta.,20S)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and Categories
Carc. 2 (50%)
Skin Irrit. 2 (100%)
化学と産業
薬理情報
Tissue LocationsLiver
Cellular LocationsExtracellular
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