[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-1,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxybenzoyl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
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)C[C@@H](O)[C@H](OC(=O)c6cc(O)c(O)c(O)c6)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O- InChIKey
YEVBCZUKBWBKQX-KZKCKBJXSA-N- 분자식
- C43H62O15
- 평균 분자량
- 818.9 g/mol
- 단동위원소 질량
- 818.40887128
이름 및 식별자
- 우선 이름
- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-1,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxybenzoyl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
- IUPAC
- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-1,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxybenzoyl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
데이터베이스 식별자
- Nikkaji
- J3.021.532J
물성
구조 계산 물성
- XLogP
- 3.3
- 극성 표면적
- 264 Ų
- 수소 결합 공여자 수
- 10
- 수소 결합 수용자 수
- 15
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 58
- 형식 전하
- 0
- 복잡도
- 1,610
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