(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,8aR,9R,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
기본 정보
- 표준 SMILES
CC1(C)CC2C3=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)C5CC[C@@]4(C)C3(C)CC[C@@]2(C)[C@H](O)C1- InChIKey
WFRQIKSNAYYUJZ-LTLZSFJNSA-N- 분자식
- C48H78O19
- 평균 분자량
- 959.1 g/mol
- 단동위원소 질량
- 958.51373028
이름 및 식별자
- 우선 이름
- (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,8aR,9R,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
- IUPAC
- (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,8aR,9R,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
물성
구조 계산 물성
- XLogP
- 1.9
- 극성 표면적
- 315 Ų
- 수소 결합 공여자 수
- 12
- 수소 결합 수용자 수
- 19
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 67
- 형식 전하
- 0
- 복잡도
- 1,840
관련 반응
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