Dihydrocholesterol

HCID 6665CAS 80-97-7

基本情報

標準SMILES: CC(C)CCC[C@@H](C)[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: QYIXCDOBOSTCEI-QCYZZNICSA-N
分子式: C27H48O
平均分子量: 388.7 g/mol
単同位体質量: 388.37051616

概要

(5alpha)-cholestan-3beta-ol is a cholestanoid that is (5alpha)-cholestane substituted by a beta-hydroxy group at position 3. It is a 3beta-hydroxy steroid and a cholestanoid. It derives from a hydride of a 5alpha-cholestane.

名称と識別子

優先名称: Dihydrocholesterol
IUPAC: (3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-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

Dihydrocholesterol80-97-75alpha-Cholestan-3beta-olZymostanolbeta-CholestanolDihydrocholesterin5alpha-CholestanolCHOLESTANOL5a-Cholestan-3b-olCholestan-3-ol, (3beta,5alpha)-5-alpha-Cholestan-3-beta-olMFCD00066413

名称をさらに表示

3beta-Hydroxy-5alpha-cholestane5|A-Cholestan-3|A-ol5?-cholestan-3?-olNSC 18188(5alpha)-cholestan-3beta-olCholestan-3-ol, (3b,5a)-(3beta,5alpha)-cholestan-3-ol8M308U816E

データベース識別子

CAS: 80-97-7
PubChem CID: 6665
DTXSID: DTXSID40883258
ChEMBL: CHEMBL1289436
ChEBI: CHEBI:86570
UNII: 8M308U816E
EC Number: 201-315-8
Nikkaji: J10.512K

物性

構造計算による物性

XLogP: 9.4
極性表面積: 20.2 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 5
重原子数: 28
形式電荷: 0
複雑度: 540

実験および物理化学的性質

LipidsLipids -> Sterol Lipids [ST] -> Sterols [ST01] -> Cholesterol and derivatives [ST0101]

CosmeticsEmollient

Endocrine DisruptorsPotential endocrine disrupting compound

Melting Point140.0 - 142.0 °C

Physical DescriptionSolid

Ionization Efficiency · 6 件

Positive

0.04

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

安全と法規制

GHS分類

GHS ClassificationNot Classified

危険有害性情報

Hazard Classes and CategoriesNot Classified

化学と産業

薬理情報

Tissue LocationsBrain

Cellular LocationsExtracellular

用途と製造

Use ClassificationCosmetics -> Emollient

General Manufacturing InformationCholestan-3-ol, (3.beta.,5.alpha.)-: INACTIVE