3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
기본 정보
- 표준 SMILES
COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c(=O)c2O[C@H]2O[C@@H](C)[C@H](O[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)cc1- InChIKey
BCLUQFHYEIILIK-DISLABSHSA-N- 분자식
- C38H48O18
- 평균 분자량
- 792.8 g/mol
- 단동위원소 질량
- 792.2840647
개요
3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has been reported in Epimedium wushanense with data available.
이름 및 식별자
- 우선 이름
- 3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
- IUPAC
- 3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
물성
구조 계산 물성
- XLogP
- -0.1
- 극성 표면적
- 273 Ų
- 수소 결합 공여자 수
- 9
- 수소 결합 수용자 수
- 18
- 회전 가능 결합 수
- 11
- 무거운 원자 수
- 56
- 형식 전하
- 0
- 복잡도
- 1,380
관련 반응
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