Stenopalustroside E
기본 정보
- CAS
218614-66-5- 표준 SMILES
COc1cc(C(O)C(CO)Oc2ccc(/C=C/C(=O)OC[C@H]3O[C@@H](Oc4c(-c5ccc(O)cc5)oc5cc(O)cc(O)c5c4=O)[C@H](O)[C@@H](OC(=O)/C=C/c4ccc(O)cc4)[C@@H]3O)cc2OC)ccc1O- InChIKey
WGYORXDPWQXLQS-LTYYXYBQSA-N- 분자식
- C50H46O20
- 평균 분자량
- 966.9 g/mol
- 단동위원소 질량
- 966.25824385
이름 및 식별자
- 우선 이름
- Stenopalustroside E
- IUPAC
- [(2R,3R,4S,5R,6S)-2-[[(E)-3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoyl]oxymethyl]-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxyoxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
이름 및 동의어
STENOPALUSTROSIDE E[(2R,3R,4S,5R,6S)-2-[[(E)-3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoyl]oxymethyl]-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxyoxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate((2R,3R,4S,5R,6S)-2-(((E)-3-(4-(1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl)oxy-3-methoxyphenyl)prop-2-enoyl)oxymethyl)-6-(5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl)oxy-3,5-dihydroxyoxan-4-yl) (E)-3-(4-hydroxyphenyl)prop-2-enoate((2R,3R,4S,5R,6S)-6-((5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy)-3,5-dihydroxy-4-((3-(4-hydroxyphenyl)prop-2-enoyl)oxy)oxan-2-yl)methyl (2E)-3-(4-(((1R,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl)oxy)-3-methoxyphenyl)prop-2-enoic acid[(2R,3R,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,5-dihydroxy-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2E)-3-(4-{[(1R,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoic acidRefChem:185546CHEMBL500228
데이터베이스 식별자
- CAS
물성
구조 계산 물성
- XLogP
- 4.9
- 극성 표면적
- 307 Ų
- 수소 결합 공여자 수
- 9
- 수소 결합 수용자 수
- 20
- 회전 가능 결합 수
- 19
- 무거운 원자 수
- 70
- 형식 전하
- 0
- 복잡도
- 1,810
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