(2S,3S,4S,5S,6S)-6-[2-[4-[(2S,3S,4S,5S,6R)-6-carboxy-3-[(2R,3R,4R,5S,6R)-6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
기본 정보
- 표준 SMILES
O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](O[C@@H]2[C@H](Oc3ccc(-c4cc(=O)c5c(O)cc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]6O)cc5o4)cc3)O[C@@H](C(=O)O)[C@@H](O)[C@@H]2O)O[C@@H](C(=O)O)[C@@H](O)[C@H]1O- InChIKey
KZBJNNPIVYBZOA-AWSQVKMOSA-N- 분자식
- C42H40O25
- 평균 분자량
- 944.7 g/mol
- 단동위원소 질량
- 944.18586678
개요
KZBJNNPIVYBZOA-AWSQVKMOSA-N has been reported in Medicago sativa with data available.
이름 및 식별자
- 우선 이름
- (2S,3S,4S,5S,6S)-6-[2-[4-[(2S,3S,4S,5S,6R)-6-carboxy-3-[(2R,3R,4R,5S,6R)-6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
- IUPAC
- (2S,3S,4S,5S,6S)-6-[2-[4-[(2S,3S,4S,5S,6R)-6-carboxy-3-[(2R,3R,4R,5S,6R)-6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
물성
구조 계산 물성
- XLogP
- 0.5
- 극성 표면적
- 402 Ų
- 수소 결합 공여자 수
- 12
- 수소 결합 수용자 수
- 25
- 회전 가능 결합 수
- 14
- 무거운 원자 수
- 67
- 형식 전하
- 0
- 복잡도
- 1,840
관련 반응
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