(4aS,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5S,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-11-hydroxy-2,2,6a,6b,12a-pentamethyl-9-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
기본 정보
- 표준 SMILES
C=C1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@@H]12- InChIKey
OQBBRBQULLQBKB-NBJXFKABSA-N- 분자식
- C41H64O14
- 평균 분자량
- 780.9 g/mol
- 단동위원소 질량
- 780.42960673
개요
Polygalasaponin XXVII has been reported in Polygala japonica with data available.
이름 및 식별자
- 우선 이름
- (4aS,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5S,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-11-hydroxy-2,2,6a,6b,12a-pentamethyl-9-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
- IUPAC
- (4aS,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5S,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-11-hydroxy-2,2,6a,6b,12a-pentamethyl-9-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
데이터베이스 식별자
- Nikkaji
- J707.079I
물성
구조 계산 물성
- XLogP
- 2.2
- 극성 표면적
- 236 Ų
- 수소 결합 공여자 수
- 9
- 수소 결합 수용자 수
- 14
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 55
- 형식 전하
- 0
- 복잡도
- 1,520
관련 반응
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