3-[(2S,3S,4S,5S,6S)-3-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
기본 정보
- 표준 SMILES
O=c1c(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]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12- InChIKey
IQBMWEYFKNVACH-YCEWEQCLSA-N- 분자식
- C33H40O22
- 평균 분자량
- 788.7 g/mol
- 단동위원소 질량
- 788.20112292
개요
3-[(2S,3S,4S,5S,6S)-3-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one has been reported in Nigella sativa with data available.
이름 및 식별자
- 우선 이름
- 3-[(2S,3S,4S,5S,6S)-3-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
- IUPAC
- 3-[(2S,3S,4S,5S,6S)-3-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
물성
구조 계산 물성
- XLogP
- -2.8
- 극성 표면적
- 365 Ų
- 수소 결합 공여자 수
- 14
- 수소 결합 수용자 수
- 22
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 55
- 형식 전하
- 0
- 복잡도
- 1,340
관련 반응
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