(2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bR,8S,8aR,12aS,14aS,14bR)-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
기본 정보
- 표준 SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@H]6CC[C@@]5(C)[C@@]3(C)C[C@@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O- InChIKey
BYBNLTUPSXGVAV-QFBUBASASA-N- 분자식
- C57H90O26
- 평균 분자량
- 1,191.3 g/mol
- 단동위원소 질량
- 1,190.572033
개요
BYBNLTUPSXGVAV-QFBUBASASA-N has been reported in Aster tataricus with data available.
이름 및 식별자
- 우선 이름
- (2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bR,8S,8aR,12aS,14aS,14bR)-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- IUPAC
- (2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bR,8S,8aR,12aS,14aS,14bR)-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
물성
구조 계산 물성
- XLogP
- -0.4
- 극성 표면적
- 410 Ų
- 수소 결합 공여자 수
- 14
- 수소 결합 수용자 수
- 26
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 83
- 형식 전하
- 0
- 복잡도
- 2,380
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