기본 정보
- 표준 SMILES
CC(C)[C@H](O)[C@H](O)C[C@@H](C)[C@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]2[C@@H]3C[C@@H](O)[C@H]4C[C@@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
FHQKGHCEAYOEKL-SZZYPCJXSA-N- 분자식
- C45H78O20
- 평균 분자량
- 939.1 g/mol
- 단동위원소 질량
- 938.5086449
개요
chamaeliroside E has been reported in Chamaelirium luteum with data available.
이름 및 식별자
- 우선 이름
- Chamaeliroside E
- IUPAC
- (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,5S,6R,8R,9S,10R,13S,14S,16S,17R)-17-[(2R,4R,5S)-4,5-dihydroxy-6-methylheptan-2-yl]-6-hydroxy-10,13-dimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
이름 및 동의어
chamaeliroside ERefChem:124997(2R,3R,4S,5S,6R)-2-(((2R,3S,4S,5R,6R)-6-(((3S,5S,6R,8R,9S,10R,13S,14S,16S,17R)-17-((2R,4R,5S)-4,5-dihydroxy-6-methylheptan-2-yl)-6-hydroxy-10,13-dimethyl-16-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-3-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,5S,6R,8R,9S,10R,13S,14S,16S,17R)-17-[(2R,4R,5S)-4,5-dihydroxy-6-methylheptan-2-yl]-6-hydroxy-10,13-dimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triolCHEMBL2088131
데이터베이스 식별자
- ChEMBL
CHEMBL2088131- Nikkaji
- J3.104.581I
물성
구조 계산 물성
- XLogP
- -1.2
- 극성 표면적
- 339 Ų
- 수소 결합 공여자 수
- 14
- 수소 결합 수용자 수
- 20
- 회전 가능 결합 수
- 14
- 무거운 원자 수
- 65
- 형식 전하
- 0
- 복잡도
- 1,550
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