[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-[4-[5-hydroxy-7-methoxy-4-oxo-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] (2Z,4E)-5-[(1R,3S,5R,8S)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate
기본 정보
- 표준 SMILES
COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4OC(=O)/C=C(C)\C=C\[C@]4(O)[C@@]5(C)CO[C@]4(C)C[C@@H](O)C5)cc3)oc2c1- InChIKey
PUGHVEFZEJLZSW-IDNCGJFVSA-N- 분자식
- C43H52O20
- 평균 분자량
- 888.9 g/mol
- 단동위원소 질량
- 888.30519406
개요
PUGHVEFZEJLZSW-IDNCGJFVSA-N has been reported in Phyllolobium chinense with data available.
이름 및 식별자
- 우선 이름
- [(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-[4-[5-hydroxy-7-methoxy-4-oxo-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] (2Z,4E)-5-[(1R,3S,5R,8S)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate
- IUPAC
- [(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-[4-[5-hydroxy-7-methoxy-4-oxo-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] (2Z,4E)-5-[(1R,3S,5R,8S)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate
물성
구조 계산 물성
- XLogP
- 0.9
- 극성 표면적
- 310 Ų
- 수소 결합 공여자 수
- 10
- 수소 결합 수용자 수
- 20
- 회전 가능 결합 수
- 13
- 무거운 원자 수
- 63
- 형식 전하
- 0
- 복잡도
- 1,750
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