(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aS,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bS)-7,8-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbut-2-enoyloxy)-9-(2-methylpropanoyloxy)-2,3,4,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
기본 정보
- 표준 SMILES
CC=C(C)C(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](C)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C- InChIKey
WQGCJSVCEJXKJA-DNAQHPBBSA-N- 분자식
- C55H86O23
- 평균 분자량
- 1,115.3 g/mol
- 단동위원소 질량
- 1,114.55598901
개요
WQGCJSVCEJXKJA-DNAQHPBBSA-N has been reported in Xanthoceras sorbifolium with data available.
이름 및 식별자
- 우선 이름
- (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aS,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bS)-7,8-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbut-2-enoyloxy)-9-(2-methylpropanoyloxy)-2,3,4,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
- IUPAC
- (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aS,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bS)-7,8-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbut-2-enoyloxy)-9-(2-methylpropanoyloxy)-2,3,4,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
물성
구조 계산 물성
- XLogP
- 2.7
- 극성 표면적
- 368 Ų
- 수소 결합 공여자 수
- 12
- 수소 결합 수용자 수
- 23
- 회전 가능 결합 수
- 16
- 무거운 원자 수
- 78
- 형식 전하
- 0
- 복잡도
- 2,260
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