기본 정보
- 표준 SMILES
C/C=C1\C(=O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)OC)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12- InChIKey
SXDZXAFUWCERDJ-CXHHNCLUSA-N- 분자식
- C27H42O4
- 평균 분자량
- 430.6 g/mol
- 단동위원소 질량
- 430.30830982
이름 및 식별자
- 우선 이름
- CID 86706182
- IUPAC
- methyl (4R)-4-[(3R,5R,6Z,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
이름 및 동의어
863239-59-2(R)-Methyl 4-((3R,5R,8S,9S,10R,13R,14S,17R,Z)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoatemethyl (4R)-4-[(3R,5R,6Z,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate1516887-32-3Methyl (R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-6-Ethylidene-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoateSCHEMBL19894418SXDZXAFUWCERDJ-CXHHNCLUSA-NDTXSID101142135AC-30034SY421939(6Z)-3|A-Hydroxy-6-ethyliden-7-oxo-5y-cholan-24-oic acid methyl esterMethyl (6Z)-6-ethylidene-3alpha-hydroxy-7-oxo-5beta-cholan-24-oate
이름 더 보기
Z-3alpha-hydroxy-6-ethylidene-7-keto-5beta-cholan-24-oic acid methyl esterCholan-24-oic acid, 6-ethylidene-3-hydroxy-7-oxo-, methyl ester, (3I+/-,5I(2),6Z)-
데이터베이스 식별자
- CAS
1516887-32-3- PubChem CID
- 86706182
- DTXSID
DTXSID101142135
물성
구조 계산 물성
- XLogP
- 5.7
- 극성 표면적
- 63.6 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 31
- 형식 전하
- 0
- 복잡도
- 756
관련 반응
9건
연결된 노트
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