기본 정보
- 표준 SMILES
COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C- InChIKey
XHQVLSIVZIPGLE-KXKMLXBFSA-N- 분자식
- C27H42O5
- 평균 분자량
- 446.6 g/mol
이름 및 식별자
- 우선 이름
- (R)-Methyl 4-((3R,5R,8R,9S,10S,13R,14S,17R)-3-acetoxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
- IUPAC
- methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyloxy-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
이름 및 동의어
(R)-Methyl 4-((3R,5R,8R,9S,10S,13R,14S,17R)-3-acetoxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate5143-55-5Methyl 3-acetoxy-12-ketocholanatemethyl (4R)-4-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-7-(acetyloxy)-9a,11a-dimethyl-11-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoateSCHEMBL329694Methyl acetyl-12-ketolithocholate5.beta.-Cholan-24-oic acid, 3.alpha.-hydroxy-12-oxo-, methyl ester, acetateCholan-24-oic acid, 3-(acetyloxy)-12-oxo-, methyl ester, (3.alpha.,5.beta.)-CS-0080110Methyl 3-(acetyloxy)-12-oxocholan-24-oate #Methyl 3alpha-acetoxy-5beta-cholan-12-one-24-oate
데이터베이스 식별자
- PubChem CID
- 21632880
- Nikkaji
- J188.287B
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
관련 반응
10건
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