methyl (1S,4aR,6S,7S,7aR)-6-[(2S,3R,4R)-4-(2,2-dimethoxyethyl)-3-ethenyl-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
기본 정보
- 표준 SMILES
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O[C@H]2C[C@H]3C(C(=O)OC)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3[C@@H]2C)[C@@H]1CC(OC)OC- InChIKey
DNZCAZQBJHUVDX-LAJPPLAUSA-N- 분자식
- C35H52O20
- 평균 분자량
- 792.8 g/mol
- 단동위원소 질량
- 792.30519406
개요
DNZCAZQBJHUVDX-LAJPPLAUSA-N has been reported in Dipsacus inermis, Dipsacus asper, and other organisms with data available.
이름 및 식별자
- 우선 이름
- methyl (1S,4aR,6S,7S,7aR)-6-[(2S,3R,4R)-4-(2,2-dimethoxyethyl)-3-ethenyl-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
- IUPAC
- methyl (1S,4aR,6S,7S,7aR)-6-[(2S,3R,4R)-4-(2,2-dimethoxyethyl)-3-ethenyl-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
물성
구조 계산 물성
- XLogP
- -1.8
- 극성 표면적
- 288 Ų
- 수소 결합 공여자 수
- 8
- 수소 결합 수용자 수
- 20
- 회전 가능 결합 수
- 16
- 무거운 원자 수
- 55
- 형식 전하
- 0
- 복잡도
- 1,390
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