(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

HCID 21632880

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

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