12-Ketochenodeoxycholic acid methyl ester
기본 정보
- CAS
10538-64-4- 표준 SMILES
COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C- InChIKey
LGWDBNNCYKGKFM-DFAIRORGSA-N- 분자식
- C25H40O5
- 평균 분자량
- 420.6 g/mol
- 단동위원소 질량
- 420.28757437
이름 및 식별자
- 우선 이름
- 12-Ketochenodeoxycholic acid methyl ester
- IUPAC
- methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
- 영어명
- (3α,5β,7α)-3,7-Dihydroxy-12-oxocholan-24-oic Acid Methyl Ester
- 분자식
- C25H40O5
- 분자량
- 420.59
이름 및 동의어
10538-64-412-Ketochenodeoxycholic acid methyl esterUNII-G56Y0X0CECG56Y0X0CECMethyl 3alpha,7alpha-dihydroxy-12-oxo-5beta-Cholan-24-oate(3alpha,5beta,7alpha)-3,7-Dihydroxy-12-oxocholan-24-oic Acid Methyl Ester5beta-Cholan-24-oic acid, 3alpha,7alpha-dihydroxy-12-oxo-, methyl ester(3a,5b,7a)-3,7-Dihydroxy-12-oxocholan-24-oic Acid Methyl Estermethyl (R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate(3a,?5b,?7a)?-3,?7-?Dihydroxy-?12-?oxocholan-?24-?oic Acid Methyl EsterAllocholic Acid Impurity 2SCHEMBL10385700
이름 더 보기
Cholic acid Impurity 41Allocholic Acid Impurity 141,3,5-trineopentyl-1,3,5-triazinaneMethyl (3α,5β,7α)-3,7-dihydroxy-12-oxocholan-24-oate)?-3,?7-?Dihydroxy-?12-?oxocholan-?24-?oicAcidMethylEster(3α,5β,7α)-3,7-Dihydroxy-12-oxocholan-24-oic Acid Methyl EsterCholan-24-oic acid, 3,7-dihydroxy-12-oxo-, methyl ester, (3α,5β,7α)-(3α,?5β,?7α)?-3,?7-?Dihydroxy-?12-?oxocholan-?24-?oic Acid Methyl Ester
DTXSID409094825.beta.-Cholan-24-oic acid, 3.alpha.,7.alpha.-dihydroxy-12-oxo-, methyl esterCholan-24-oic acid, 3,7-dihydroxy-12-oxo-, methyl ester, (3.alpha.,5.beta.,7.alpha.)-methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate12-MONOKETOCHOLIC ACID METHYL ESTERMethyl 3,7-dihydroxy-12-oxocholan-24-oatemethyl 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanateQ27278781
데이터베이스 식별자
- CAS
10538-64-4- PubChem CID
- 11877504
- DTXSID
DTXSID40909482- UNII
- G56Y0X0CEC
- Nikkaji
- J1.075.718E
물성
구조 계산 물성
- XLogP
- 3.6
- 극성 표면적
- 83.8 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 691
물리화학적 성질
- 녹는점
- 158 · 158-160 °C(Solv: acetone (67-64-1); ligroine (8032-32-4))
- 끓는 점
- 540 · 540.0±50.0 °C(Predicted)
- 밀도
- 1.137 · 1.137±0.06 g/cm3(Predicted)
- 저장 조건
- Refrigerator
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 14.66 · 14.66±0.70(Predicted)
- 물리적 상태
- 고체
- 색상
- 흰색에서 황백색까지
화학 및 산업
응용 분야
용도(3α,5β,7α)-3,7-Dihydroxy-12-oxocholan-24-oic Acid Methyl Ester is an intermediate in the synthesis of 12β-Hydroxyisocholic Acid (H943480), a bile acid. (3α,5β,7α)-3,7-Dihydroxy-12-oxocholan-24-oic Acid Methyl Ester was found to increase the toxicity of verapamil, a cardioactive drug, in rats.
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