(4R,4aS,6aR,6aR,6bR,7S,8aR,10S,12aS,14bS)-10-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,7-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
기본 정보
- 표준 SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC=C7[C@@H]8CC(C)(C)C[C@@H](O)[C@]8(C(=O)O)CC[C@@]7(C)[C@]6(C)[C@@H](O)C[C@H]5C4(C)C)O[C@@H]3CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O- InChIKey
UQKVMKUSBZMLMN-QMFDTONMSA-N- 분자식
- C48H78O19
- 평균 분자량
- 959.1 g/mol
- 단동위원소 질량
- 958.51373028
개요
UQKVMKUSBZMLMN-QMFDTONMSA-N has been reported in Polygonatum sibiricum with data available.
이름 및 식별자
- 우선 이름
- (4R,4aS,6aR,6aR,6bR,7S,8aR,10S,12aS,14bS)-10-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,7-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
- IUPAC
- (4R,4aS,6aR,6aR,6bR,7S,8aR,10S,12aS,14bS)-10-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,7-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
물성
구조 계산 물성
- XLogP
- 0.7
- 극성 표면적
- 315 Ų
- 수소 결합 공여자 수
- 12
- 수소 결합 수용자 수
- 19
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 67
- 형식 전하
- 0
- 복잡도
- 1,850
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