(3S,8S,9R,10R,13R,14S,17R)-17-[(2R,5R)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
기본 정보
- 표준 SMILES
C[C@H](CC[C@@H](O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C- InChIKey
OSJOLYOKIKNBHA-IWIXBCAQSA-N- 분자식
- C48H80O18
- 평균 분자량
- 945.1 g/mol
- 단동위원소 질량
- 944.53446572
개요
OSJOLYOKIKNBHA-IWIXBCAQSA-N has been reported in Trichosanthes tricuspidata with data available.
이름 및 식별자
- 우선 이름
- (3S,8S,9R,10R,13R,14S,17R)-17-[(2R,5R)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
- IUPAC
- (3S,8S,9R,10R,13R,14S,17R)-17-[(2R,5R)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
물성
구조 계산 물성
- XLogP
- 0.8
- 극성 표면적
- 295 Ų
- 수소 결합 공여자 수
- 11
- 수소 결합 수용자 수
- 18
- 회전 가능 결합 수
- 13
- 무거운 원자 수
- 66
- 형식 전하
- 0
- 복잡도
- 1,750
관련 반응
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