기본 정보
- CAS
26520-58-1- 표준 SMILES
CC(=O)O[C@@H]1C[C@H]2[C@@H]3CC[C@H]4C(=O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[C@H](C)[C@H]1NC[C@H](C)C[C@@H]1O- InChIKey
KOJVZJIMHQWOHG-ISWQCNFUSA-N- 분자식
- C29H47NO5
- 평균 분자량
- 489.7 g/mol
- 단동위원소 질량
- 489.3454236
개요
Solafilidine has been reported in Solanum oblongifolium and Solanum obliquum with data available.
이름 및 식별자
- 우선 이름
- Solafilidine
- IUPAC
- [(3S,5R,8R,9S,10R,13S,14S,16R,17R)-3-hydroxy-17-[(1S)-1-[(2R,3S,5R)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
이름 및 동의어
SolafilidineRefChem:1098877((3S,5R,8R,9S,10R,13S,14S,16R,17R)-3-hydroxy-17-((1S)-1-((2R,3S,5R)-3-hydroxy-5-methylpiperidin-2-yl)ethyl)-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta(a)phenanthren-16-yl) acetate26520-58-1SolaphyllidinSolaphyllidine16-(Acetyloxy)-3-hydroxy-20-((2R,3S,5R)-3-hydroxy-5-methyl-2-piperidyl)pregna-4-one (3beta,5alpha,16alpha,20S)-5-alpha-Pregnan-4-one, 3-beta,16-alpha-dihydroxy-20-alpha-((2R,3S,5R)-3-hydroxy-5-methyl-2-piperidyl)-, 16-acetateDTXSID50949379Pregna-4-one, 16-(acetyloxy)-3-hydroxy-20-((2R,3S,5R)-3-hydroxy-5-methyl-2-piperidyl)-, (3beta,5alpha,16alpha,20S)-3-Hydroxy-20-(3-hydroxy-5-methylpiperidin-2-yl)-4-oxopregnan-16-yl acetate3beta-Hydroxy-17-{(1S)-1-[(2R,3S,5R)-3-hydroxy-5-methylpiperidin-2-yl]ethyl}-4-oxo-5alpha-androstan-16alpha-yl acetate
데이터베이스 식별자
- CAS
26520-58-1- PubChem CID
- 213508
- DTXSID
DTXSID50949379
물성
구조 계산 물성
- XLogP
- 4.6
- 극성 표면적
- 95.9 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 847
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