スチグマスタノール

Sitostanol

HCID 241572CAS 19466-47-8

基本情報

標準SMILES: CC[C@H](CC[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)C(C)C
InChIKey: LGJMUZUPVCAVPU-HRJGVYIJSA-N
分子式: C29H52O
平均分子量: 416.7 g/mol
単同位体質量: 416.40181628

概要

Stigmastanol is a 3-hydroxy steroid that is 5alpha-stigmastane which is substituted at the 3beta position by a hydroxy group. It has a role as an anticholesteremic drug and a plant metabolite. It is a member of phytosterols and a 3-hydroxy steroid. It derives from a hydride of a 5alpha-stigmastane.

名称と識別子

優先名称: Sitostanol
IUPAC: (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
現地名: スチグマスタノール
英語名: Stigmastanol
分子式: C29H52O
分子量: 416.72

名称と別名

STIGMASTANOLsitostanol83-45-4SpinastanolDihydrositosterin5alpha-Stigmastan-3beta-ol24alpha-Ethylcholestanol5,6-Dihydro-beta-sitosterolDihydro-beta-sitosterolStigmastan-3-ol, (3beta,5alpha)-C2NJ9WO6O7Dihydrositosterol

名称をさらに表示

スチグマスタノール(+)-スチグマスタン-3β-オールスチグマスタン-3β-オール(+)-スチグマスタノールβ-シトスタノール n水和物(1R,3aS,3bR,7S,9aS,9bS,11aR)-1-[(2R,5R)-5-エチル-6-メチルヘプタン-2-イル]-9a,11a-ジメチル-ヘキサデカヒドロ-1H-シクロペンタ[a]フェナントレン-7-オールFUCOSTANOLStigmastan-3β-olSTIGMASTAN-3BETA-OLSIGMASTANOLB-SITOSTANOLβ-sistostanolStigumastanolBETA-SITOSTANOL

NSC-49081CHEBI:89400(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol(3S,5S,8R,9S,10S,13R,14S,17R)-17-((2R,5R)-5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-3-olRefChem:50712DTXSID50860237(3 beta,5 alpha)-stigmastan-3-ol24 alpha-ethyl-5alpha-choestan-3beta-ol

データベース識別子

CAS: 19466-47-8、83-45-4
PubChem CID: 241572
DTXSID: DTXSID201016169
ChEMBL: CHEMBL252364
ChEBI: CHEBI:89400
UNII: C2NJ9WO6O7
EC Number: 201-479-0
Nikkaji: J4.631K

物性

構造計算による物性

XLogP: 10.2
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: 6
重原子数: 30
形式電荷: 0
複雑度: 583

実験および物理化学的性質

LipidsLipids -> Sterol Lipids [ST] -> Sterols [ST01] -> Stigmasterols and C24-ethyl derivatives [ST0104]

Endocrine DisruptorsPotential endocrine disrupting compound

物理化学的性質

融点: 137 °C · 137 °C
沸点: 471.9 · 471.9±13.0 °C(Predicted)
比重(密度): 0.948 · 0.948±0.06 g/cm3(Predicted)
貯蔵温度: Refrigerator
溶解性: アセトン（微量）、クロロホルム（微量）、酢酸エチル（微量）
外見: 個体
酸解離定数(Pka): 15.14 · 15.14±0.70(Predicted)
色: ホワイトからオフホワイト
Merck: 8814 · 8814
InChIKey: LGJMUZUPVCAVPU-FNTHTIGCNA-N
SMILES: [C@@]12([H])CC[C@@]3([H])C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])[C@H](C)CC[C@@H](CC)C(C)C |&1:0,4,7,11,13,17,19,22,24,28,r|
CAS データベース: 19466 · 19466-47-8
EPAの化学物質情報: -3 · Stigmastan-3.beta.-ol (19466-47-8)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, 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

Regulatory Information · 2 件

Chemical: Stigmastan-3-ol, (3.beta.,5.alpha.)-

Stigmastan-3-ol, (3.beta.,5.alpha.)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

安全データ

wgk: -
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24-26-36
Hazard Classifications: Aquatic Chronic 4
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

MeSH Pharmacological ClassificationSubstances used to lower plasma CHOLESTEROL levels.

応用分野

使用Stigmastanol is a plant lipid molecule that resembles cholesterol.

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