7α-ヒドロキシテストステロン
7alpha-Hydroxytestosterone
基本情報
- CAS
62-83-9- 標準SMILES
C[C@]12CC[C@H]3[C@@H]([C@H](O)CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O- InChIKey
RNCGWYKXAJCOLD-JUKXBMAYSA-N- 分子式
- C19H28O3
- 平均分子量
- 304.4 g/mol
概要
7alpha -hydroxytestosterone is an androstanoid that is testosterone substituted by a alpha-hydroxy group at position 7. A natural product found in Daphnia magna exposed to the biocide tributyltin. It has a role as an androgen, a mouse metabolite and a Daphnia magna metabolite. It is a 17beta-hydroxy steroid, a 7alpha-hydroxy steroid, a 3-oxo-Delta(4) steroid and an androstanoid. It is functionally related to a testosterone.
名称と識別子
- 優先名称
- 7alpha-Hydroxytestosterone
- IUPAC
- (7R,8R,9S,10R,13S,14S,17S)-7,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
- 現地名
- 7α-ヒドロキシテストステロン
- 英語名
- 7-hydroxytestosterone
- 分子式
- C19H28O3
- 分子量
- 304.43
名称と別名
62-83-97-Hydroxytestosterone7alpha-Hydroxytestosterone6VJJ9I1FHRCHEBI:2295NSC-51179(7R,8R,9S,10R,13S,14S,17S)-7,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one7alpha,17beta-dihydroxyandrost-4-en-3-oneAndrost-4-en-3-one, 7,17-dihydroxy-, (7alpha,17beta)-(7R,8R,9S,10R,13S,14S,17S)-7,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthren-3-oneRefChem:5470817?-Hydroxytestosterone
名称をさらに表示
7α,17β-ジヒドロキシアンドロスタ-4-エン-3-オン7α-ヒドロキシテストステロン(1S,3aS,3bR,4R,9aR,9bS,11aS)-1,4-ジヒドロキシ-9a,11a-ジメチル-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-シクロペンタ[a]フェナントレン-7-オン7α-HydroxytestosteroneClodronate Disodium Impurity 64-ANDROSTEN-7α, 17β-DIOL-3-ONE4-Androstene-7α,17β-diol-3-one7α,17β-Dihydroxyandrost-4-en-3-oneAndrost-4-en-3-one, 7,17-dihydroxy-, (7α,17β)-
物性
構造計算による物性
- XLogP
- 2.2
- 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
- 0
- 重原子数
- 22
- 形式電荷
- 0
- 複雑度
- 539
実験および物理化学的性質
LipidsLipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C19 steroids (androgens) and derivatives [ST0202]
物理化学的性質
- 融点
- 218 · 218-220 °C
- 沸点
- 478 · 478.0±45.0 °C(Predicted)
- 比重(密度)
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- 貯蔵温度
- 2 · 2-8°C
- 酸解離定数(Pka)
- 14.4 · 14.40±0.70(Predicted)
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
H351 (100%): Suspected of causing cancer [Warning Carcinogenicity]
P203, P280, P318, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
危険有害性情報
Hazard Classes and CategoriesCarc. 2 (100%)
安全データ
- risk_code
- 61-40
- hazard_code
- Xn
- safety_code
- 53-22-36/37/39
化学と産業
応用分野
使用7α-Hydroxytestosterone, is a metabolite of Testosterone (T155000), a principal hormone of the testes, produced by the interstitial cells.
補足説明
定義ChEBI: An androstanoid that is testosterone substituted by a alpha-hydroxy group at position 7. A natural product found in Daphnia magna exposed to the biocide tributyltin
関連反応
2 件
化合物ノート
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