基本情報
- CAS
4598-67-8- 標準SMILES
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
OZZAYJQNMKMUSD-DMISRAGPSA-N- 分子式
- C25H36O5
- 平均分子量
- 416.5 g/mol
- 単同位体質量
- 416.25627424
概要
Pregnenolone succinate is a hemisuccinate and a steroid ester.
名称と識別子
- 優先名称
- Pregnenolone Succinate
- IUPAC
- 4-[[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
名称と別名
PREGNENOLONE SUCCINATE4598-67-8Formula 405Pregnenolone succinate [USAN]6LN4W6JJK6Pregnenolone succinate (USAN)EINECS 225-001-5NSC-7591883beta-Hydroxypregn-5-en-20-one hydrogen succinateDTXSID40196673NSC 759188PREGNENOLONE SUCCINATE [WHO-DD]
名称をさらに表示
Pregn-5-en-20-one, 3-(3-carboxy-1-oxopropoxy)-, (3beta)-PREGN-5-EN-20-ONE, 3-(3-CARBOXY-1-OXOPROPOXY)-, (3.BETA.)RefChem:868473DTXCID80119164Pregn-5-en-20-one, 3-(3-carboxy-1-oxopropoxy)-, (3.beta.)-3.BETA.-HYDROXYPREGN-5-EN-20-ONE HYDROGEN SUCCINATEPREGN-5-EN-20-ONE, 3-(3-CARBOXY-1-OXOPROPOXY)-, (3BETA)3beta-Hydroxypregn-5-en-20-one 3-(hydrogen succinate)
データベース識別子
- CAS
4598-67-8- PubChem CID
- 10070529
- DTXSID
DTXSID40196673- ChEMBL
CHEMBL2105373- ChEBI
CHEBI:135355- UNII
- 6LN4W6JJK6
- EC Number
- 225-001-5
- Nikkaji
- J8.752A
物性
構造計算による物性
- XLogP
- 4.2
- 極性表面積
- 80.7 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 5
- 回転可能結合数
- 6
- 重原子数
- 30
- 形式電荷
- 0
- 複雑度
- 770
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
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 17 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory InformationPregn-5-en-20-one, 3-(3-carboxy-1-oxopropoxy)-, (3.beta.)-: 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.
Other Safety InformationIMAP assessments - Pregn-5-en-20-one, 3-(carboxy-1-oxopropoxy), (3.beta.)-: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (100%)
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