기본 정보
- 표준 SMILES
OC[C@@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O- InChIKey
JKIDZSBNUJBLGC-GJZFSQBMSA-O- 분자식
- C33H41O22+
- 평균 분자량
- 789.7 g/mol
- 단동위원소 질량
- 789.20839937
개요
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-hydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has been reported in Ajuga reptans with data available.
이름 및 식별자
- 우선 이름
- (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-hydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
- IUPAC
- (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-hydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
물성
구조 계산 물성
- 극성 표면적
- 360 Ų
- 수소 결합 공여자 수
- 15
- 수소 결합 수용자 수
- 21
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 55
- 형식 전하
- 1
- 복잡도
- 1,210
관련 반응
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