(2R,3R,4R,5S,6S)-6-[[(3S,4aS,6aS,6bR,8aS,12aR,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
기본 정보
- 표준 SMILES
CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[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]7OC[C@H](O)[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(C)(C)[C@H]5CC[C@@]43C)[C@H]2C1- InChIKey
GTMFXAIMOULWTC-LUUKCSGASA-N- 분자식
- C53H84O23
- 평균 분자량
- 1,089.2 g/mol
- 단동위원소 질량
- 1,088.54033895
이름 및 식별자
- 우선 이름
- (2R,3R,4R,5S,6S)-6-[[(3S,4aS,6aS,6bR,8aS,12aR,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
- IUPAC
- (2R,3R,4R,5S,6S)-6-[[(3S,4aS,6aS,6bR,8aS,12aR,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
물성
구조 계산 물성
- XLogP
- 1.2
- 극성 표면적
- 371 Ų
- 수소 결합 공여자 수
- 13
- 수소 결합 수용자 수
- 23
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 76
- 형식 전하
- 0
- 복잡도
- 2,140
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