(2R,3R,4R,5S,6S)-6-[[(3S,4R,4aS,6aS,6bS,8aS,9R,11S,12aS,14aR,14bS)-11-carboxy-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-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]4CC[C@]5(C)[C@H](CC[C@@]6(C)[C@@H]5CC=C5[C@@H]7C[C@](C)(C(=O)O)C[C@@H](O)[C@@]7(C)CC[C@]56C)[C@]4(C)CO)O[C@@H](C(=O)O)[C@H](O)[C@H]3O)O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
JCHUCLMYSKXMOY-DDFWLLCISA-N- 분자식
- C48H76O20
- 평균 분자량
- 973.1 g/mol
- 단동위원소 질량
- 972.49299483
이름 및 식별자
- 우선 이름
- (2R,3R,4R,5S,6S)-6-[[(3S,4R,4aS,6aS,6bS,8aS,9R,11S,12aS,14aR,14bS)-11-carboxy-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
- IUPAC
- (2R,3R,4R,5S,6S)-6-[[(3S,4R,4aS,6aS,6bS,8aS,9R,11S,12aS,14aR,14bS)-11-carboxy-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
물성
구조 계산 물성
- XLogP
- 0.9
- 극성 표면적
- 332 Ų
- 수소 결합 공여자 수
- 12
- 수소 결합 수용자 수
- 20
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 68
- 형식 전하
- 0
- 복잡도
- 1,920
관련 반응
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