[(2S,3R,4R,5S,6S)-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-3-yl] (2S)-2-methylbutanoate
기본 정보
- 표준 SMILES
CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O1)O[C@H](C)[C@H](O)[C@@H]3O)O[C@@H](C)[C@@H]2O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1OC(=O)[C@@H](C)CC- InChIKey
CLNVWQGPZSJHRG-WSPSWLHDSA-N- 분자식
- C51H88O23
- 평균 분자량
- 1,069.2 g/mol
- 단동위원소 질량
- 1,068.57163908
개요
CLNVWQGPZSJHRG-WSPSWLHDSA-N has been reported in Ipomoea batatas with data available.
이름 및 식별자
- 우선 이름
- [(2S,3R,4R,5S,6S)-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-3-yl] (2S)-2-methylbutanoate
- IUPAC
- [(2S,3R,4R,5S,6S)-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-3-yl] (2S)-2-methylbutanoate
물성
구조 계산 물성
- XLogP
- 2.5
- 극성 표면적
- 327 Ų
- 수소 결합 공여자 수
- 9
- 수소 결합 수용자 수
- 23
- 회전 가능 결합 수
- 14
- 무거운 원자 수
- 74
- 형식 전하
- 0
- 복잡도
- 1,700
관련 반응
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