[(2R,3S,4R,5R,6R)-6-[2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-8-yl]-4,5-dihydroxyphenyl]ethoxy]-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
기본 정보
- 표준 SMILES
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4c(-c5cc(O)c(O)cc5CCO[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](OC(=O)/C=C/c6ccc(O)c(O)c6)[C@H](O)[C@H]5O)c(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O- InChIKey
UYBJDEJISDOBSX-ISZOUKDZSA-N- 분자식
- C56H64O31
- 평균 분자량
- 1,233.1 g/mol
- 단동위원소 질량
- 1,232.34315527
이름 및 식별자
- 우선 이름
- [(2R,3S,4R,5R,6R)-6-[2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-8-yl]-4,5-dihydroxyphenyl]ethoxy]-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
- IUPAC
- [(2R,3S,4R,5R,6R)-6-[2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-8-yl]-4,5-dihydroxyphenyl]ethoxy]-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
이름 및 동의어
CHEMBL3632939
데이터베이스 식별자
- ChEMBL
CHEMBL3632939
물성
구조 계산 물성
- XLogP
- -2.1
- 극성 표면적
- 511 Ų
- 수소 결합 공여자 수
- 19
- 수소 결합 수용자 수
- 31
- 회전 가능 결합 수
- 18
- 무거운 원자 수
- 87
- 형식 전하
- 0
- 복잡도
- 2,330
관련 반응
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