9alpha-Hydroxyandrost-4-ene-3,17-dione

HCID 10425017

基本情報

CAS: 560-62-3
標準SMILES: C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@]12O
InChIKey: SNMVJSSWZSJOGL-PLOWYNNNSA-N
分子式: C19H26O3
平均分子量: 302.4 g/mol
単同位体質量: 302.18819469

概要

9alpha-hydroxyandrost-4-en-3,17-dione is a 3-oxo-4-steroid that is androst-4-ene substituted by oxo groups at positions 3 and 17 and a hydroxy group at position 9. It is a 17-oxo steroid, a 3-oxo-Delta(4) steroid and a 9-hydroxy steroid. It is functionally related to an androst-4-ene-3,17-dione.

名称と識別子

優先名称: 9alpha-Hydroxyandrost-4-ene-3,17-dione
IUPAC: (8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
英語名: 9-hydroxy-4-androstene-3,17-dione
分子式: C19H26O3
分子量: 302.41

名称と別名

560-62-39-Hydroxy-4-androstene-3,17-dioneAndrost-4-ene-3,17-dione, 9-hydroxy-9alpha-Hydroxyandrostenedione9alpha-hydroxyandrost-4-ene-3,17-dione9-OH-ADVL5PS7G5VPRefChem:5499209 alpha-hydroxyandrostenedione9 alpha-hydroxy-4-androstene-3,17-dione9 alpha-hydroxyandrost-4-ene-3,17-dione611-349-9

名称をさらに表示

9-OHAD9α-OH-4ADEnzastaurin Impurity 79-hydroxy-4-androstene-39-ALPHAHYDROXYANDROSTENEDIONE-Hydroxyandrost-4-ene-3,17-dione9α-hydroxyandrost-4-en-3,17-dione

9alpha-Hydroxy-4-androstene-3,17-dioneMFCD00232925(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione(8S,9R,10S,13S,14S)-9-Hydroxy-10,13-dimethyl-7,8,9,10,11,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17(2H,6H)-dione9?-Hydroxyandrost-4-ene-3,17-dione9alpha-hydroxyandrost-4-en-3,17-dione(8S,10S,13S,14S)-9-hydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione9-hydroxyandrost-4-ene-3,17-dione

データベース識別子

CAS: 560-62-3
PubChem CID: 10425017
DTXSID: DTXSID401336076
ChEBI: CHEBI:85549
UNII: VL5PS7G5VP
EC Number: 611-349-9
Nikkaji: J455.792A

物性

構造計算による物性

XLogP: 1.6
極性表面積: 54.4 Å²
水素結合供与体数: 1
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: 591

物理化学的性質

融点: 222 · 222-223.5 °C
沸点: 470.3 · 470.3±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): 14.17 · 14.17±0.60(Predicted)
InChI: InChI=1S/C19H26O3/c1-17-9-10-19(22)15(14(17)5-6-16(17)21)4-3-12-11-13(20)7-8-18(12,19)2/h11,14-15,22H,3-10H2,1-2H3/t14-,15-,17-,18-,19+/m0/s1
InChIKey: SNMVJSSWZSJOGL-PLOWYNNNSA-N
SMILES: C1(=O)C=C2[C@](C)(CC1)[C@]1(O)[C@]([H])([C@@]3([H])[C@@](CC1)(C)C(=O)CC3)CC2

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P260, P263, P264, P270, P280, P301+P317, P318, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.