17β,19-ジヒドロキシアンドロスタ-4-エン-3-オン

19-Hydroxytestosterone

HCID 150968CAS 2126-37-6

基本情報

標準SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1CC[C@@H]2O
InChIKey: YLTCTXBDDHSLCS-KOUJMVCDSA-N
分子式: C19H28O3
平均分子量: 304.4 g/mol
単同位体質量: 304.20384476

概要

19-hydroxytestosterone is a 3-oxo 4-steroid that is testosterone which is substituted by a hydroxy group at positions 19. It has a role as a mouse metabolite. It is a 17beta-hydroxy steroid, a 19-hydroxy steroid and a 3-oxo-Delta(4) steroid. It is functionally related to a testosterone.

名称と識別子

優先名称: 19-Hydroxytestosterone
IUPAC: (8R,9S,10S,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
現地名: 17β,19-ジヒドロキシアンドロスタ-4-エン-3-オン
英語名: 19-Hydroxytestosterone
分子式: C19H28O3
分子量: 304.42

名称と別名

19-Hydroxytestosterone2126-37-617beta,19-Dihydroxyandrost-4-en-3-oneNSC-777994GS1H36R0U(8R,9S,10S,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-oneCHEBI:798DTXSID80131436317 beta,19-dihydroxyandrost-4-en-3-oneAndrost-4-en-3-one, 17,19-dihydroxy-, (17beta)-(8R,9S,10S,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthren-3-oneRefChem:79503

名称をさらに表示

19-ヒドロキシテストステロン17β,19-ジヒドロキシアンドロスタ-4-エン-3-オン4-アンドロステン-17β,19-ジオール-3-オン(1S,3aS,3bR,9aS,9bS,11aS)-1-ヒドロキシ-9a-(ヒドロキシメチル)-11a-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4-ANDROSTEN-17β, 19-DIOL-3-ONE4-Androstene-17β,19-diol-3-one4-ANDROSTENE-17BETA,19-DIOL-3-ONE4-ANDROSTEN-17-BETA, 19-DIOL-3-ONE19-HYDROXYTESTOSTERONE DEA SCHEDULE IIIAndrost-4-en-3-one, 17,19-dihydroxy-, (17β)-19-hydroxytestosterone dea schedule iii itemTamsulosin Impurity 12-d3（Tamsulosin HCl Racemate-d3）

DTXCID901744165633-652-519-Hydroxy Testosteronew Hydroxy testosterone19-hydroxy-testosteroneC05294UNII-4GS1H36R0USCHEMBL1331839

データベース識別子

CAS: 2126-37-6
PubChem CID: 150968
DTXSID: DTXSID801314363
ChEBI: CHEBI:798
UNII: 4GS1H36R0U
EC Number: 633-652-5
Nikkaji: J426.714A

物性

構造計算による物性

XLogP: 2.1
極性表面積: 57.5 Å²
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: 22
形式電荷: 0
複雑度: 525

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: 197 °C · 197 °C
沸点: 486.1 · 486.1±45.0 °C(Predicted)
比重(密度): 1.19 · 1.19±0.1 g/cm3(Predicted)
酸解離定数(Pka): 14.93 · 14.93±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, 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.