기본 정보
- CAS
3057-04-3- 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[C@]12C- InChIKey
GRQROVWZGGDYSW-IFJDUOSNSA-N- 분자식
- C25H42O4
- 평균 분자량
- 406.6 g/mol
이름 및 식별자
- 우선 이름
- Methyl chenodeoxycholate
- IUPAC
- methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
- 현지명
- 메틸케노데옥시콜레이트
- 영어명
- Methyl chenodeoxycholate
- 분자식
- C25H42O4
- 분자량
- 406.6
이름 및 동의어
Methyl chenodeoxycholate48O35JP4YICholan-24-oic acid, 3,7-dihydroxy-, methyl ester, (3alpha,5beta,7alpha)-RefChem:10895543057-04-3Chenodeoxycholic acid methyl esterMFCD00232923Methyl chenodoxycholateCHEMBL273086(R)-Methyl 4-((3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoatemethyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoateMethyl 3.alpha.,7.alpha.-dihydroxy-5.beta.-cholan-24-oate
이름 더 보기
메틸케노데옥시콜레이트CDCA-MEObeticholic Acid Impurity 41Urosodeoxycholic Acid EP Impurity OMethyl 3α,7α-Dihydroxy-5β-cholanoateMethyl 3α,7α-Dihydroxy-5β-cholan-24-oateMethyl 3α,7α-Dihydroxy-5β-cholan-24-oate
Cholan-24-oic acid, 3,7-dihydroxy-, methyl ester, (3.alpha.,5.beta.,7.alpha.)-Chenodeoxycholic acid methylMethyl chenodesoxycholateMethyl 3|A,7|A-Dihydroxy-5|A-cholan-24-oateUNII-48O35JP4YISCHEMBL5933953alpha,7alpha-Dihydroxy-5beta-cholan-24-oic acid Methyl esterBDBM50375562
데이터베이스 식별자
- CAS
3057-04-3- PubChem CID
- 11069533
- ChEMBL
CHEMBL273086- UNII
- 48O35JP4YI
- Nikkaji
- J21.482E
물성
구조 계산 물성
- XLogP
- 5.2
- 극성 표면적
- 66.8 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 29
- 형식 전하
- 0
- 복잡도
- 620
물리화학적 성질
- 녹는점
- 85 · 85-94 °C
- 끓는 점
- 507.6 · 507.6±25.0 °C(Predicted)
- 밀도
- 1.089 · 1.089±0.06 g/cm3(Predicted)
- 저장 조건
- Refrigerator
- 용해도
- 클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 14.79 · 14.79±0.70(Predicted)
- 색상
- 흰색에서 연한 노란색
화학적 성질
White Solid
화학 및 산업
응용 분야
용도A bile acid with hemolytic properties. Inhibits the initiation of Clostridium difficile spore germination. Anti-inflamatiory activity.
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