Epiandrosterone

HCID 441302CAS 481-29-8

基本情報

標準SMILES: C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: QGXBDMJGAMFCBF-LUJOEAJASA-N
分子式: C19H30O2
平均分子量: 290.4 g/mol
単同位体質量: 290.2245802

概要

Epiandrosterone is a 3beta-hydroxy steroid that is (5alpha)-androstane substituted by a beta-hydroxy group at position 3 and an oxo group at position 17. It has a role as an androgen and a human metabolite. It is a 17-oxo steroid, a 3beta-hydroxy steroid and an androstanoid. It is functionally related to a 5alpha-androstane.

名称と識別子

優先名称: Epiandrosterone
IUPAC: (3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

名称と別名

EPIANDROSTERONE481-29-8Isoandrosteroneiso-Androsterone3Beta-hydroxy-5alpha-androstan-17-oned-Epiandrosterone3beta-Hydroxyetioallocholan-17-one3beta-Hydroxy-androstan-17-one8TR252Z538CHEBI:541975DTXSID20289698NSC-93996

名称をさらに表示

(3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one(3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta(a)phenanthren-17-oneRefChem:590907DTXCID601030608207-563-3trans-AndrosteroneAndrostan-17-one, 3-hydroxy-, (3b,5a)-5alpha-Androstan-3beta-ol-17-one

データベース識別子

CAS: 481-29-8
PubChem CID: 441302
DTXSID: DTXSID20289698
ChEMBL: CHEMBL272195
ChEBI: CHEBI:541975
UNII: 8TR252Z538
EC Number: 207-563-3
Nikkaji: J9.233I

物性

構造計算による物性

XLogP: 3.7
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 21
形式電荷: 0
複雑度: 458

実験および物理化学的性質

LipidsLipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C19 steroids (androgens) and derivatives [ST0202]

SpringerMaterials PropertiesChemical shift

Human DrugsPharmaceuticals

Endocrine DisruptorsPotential endocrine disrupting compound

Collision Cross Section162.76 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (39.1%): 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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.