기본 정보
- CAS
10452-65-0- 표준 SMILES
COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
IOBLILNCUSICGD-SNNBGYMSSA-N- 분자식
- C27H42O5
- 평균 분자량
- 446.6 g/mol
- 단동위원소 질량
- 446.30322444
이름 및 식별자
- 우선 이름
- Cholan-24-oic acid, 3-(acetyloxy)-7-oxo-, methyl ester, (3alpha,5beta)-
- IUPAC
- methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
- 현지명
- 3α-아세틸옥시-7-옥소-5β-콜란-24-오산메틸에스테르
- 영어명
- 3α-Acetyloxy-7-oxo-5β-cholan-24-oic acid methyl ester
- 분자식
- C27H42O5
- 분자량
- 446.63
이름 및 동의어
10452-65-03alpha-Acetyloxy-7-oxo-5beta-cholan-24-oic acid methyl esterCholan-24-oic acid, 3-(acetyloxy)-7-oxo-, methyl ester, (3alpha,5beta)-methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoateMethyl (3?,5?)-3-(Acetyloxy)-7-oxo-cholan-24-oic Acid EsterSCHEMBL9192413Cholan-24-oic acid, 3-(acetyloxy)-7-oxo-, methyl ester, (3.alpha.,5.beta.)-Methyl 3-(acetyloxy)-7-oxocholan-24-oate #Methyl 3alpha-acetoxy-7-keto-5beta-cholanoateMethyl (3|A,5|A)-3-(Acetyloxy)-7-oxo-cholan-24-oic Acid Ester3α-아세틸옥시-7-옥소-5β-콜란-24-오산메틸에스테르3α-Acetyloxy-7-oxo-5β-cholan-24-oic acid methyl ester
이름 더 보기
Methyl (3α,5β)-3-(Acetyloxy)-7-oxo-cholan-24-oic Acid EsterCholan-24-oic acid, 3-(acetyloxy)-7-oxo-, methyl ester, (3α,5β)-Methyl (3alpha,5beta)-3-(Acetyloxy)-7-oxo-cholan-24-oic Acid EsterObeticholic Acid Impurity 16 Cholan-?24-?oic acid, 3-?(acetyloxy)?-?7-?oxo-?, methyl ester, (3α,?5β)?-
물성
구조 계산 물성
- XLogP
- 5.5
- 극성 표면적
- 69.7 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 32
- 형식 전하
- 0
- 복잡도
- 761
물리화학적 성질
- 녹는점
- 145 · 145-148 °C
- 끓는 점
- 516.8 · 516.8±25.0 °C(Predicted)
- 밀도
- 1.1 · 1.10±0.1 g/cm3(Predicted)
화학 및 산업
응용 분야
용도Methyl (3α,5β)-3-(Acetyloxy)-7-oxo-cholan-24-oic Acid Ester is an intermediate used in the synthesis of ω-Muricholic Acid (M732760), which is used in the regulation of weight gain and lipid metabolism by bacterial bile acid modification in gut for the control of obesity and hypercholesterolemia.
상·하류 제품 정보
하류 제품
공급사5 곳
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
廊坊市恒福源医药科技有限公司0316-2883537 19333636468 · [email protected]
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