2-Propen-1-one, 1-(3-((1S,5R,6S)-6-(2,4-dihydroxy-3-(3-methyl-2-butenyl)benzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl)-2,4-dihydroxyphenyl)-3-(2,4-dihydroxyphenyl)-, (2E)-
基本情報
- CAS
81381-68-2- 標準SMILES
CC(C)=CCc1c(O)ccc(C(=O)[C@@H]2[C@@H](c3c(O)ccc(C(=O)/C=C/c4ccc(O)cc4O)c3O)C=C(C)C[C@H]2c2ccc(O)cc2O)c1O- InChIKey
KBAPHKOHTBBCTO-PLGQSUQOSA-N- 分子式
- C40H38O10
- 平均分子量
- 678.7 g/mol
- 単同位体質量
- 678.2464974
概要
2-Propen-1-one, 1-(3-((1S,5R,6S)-6-(2,4-dihydroxy-3-(3-methyl-2-butenyl)benzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl)-2,4-dihydroxyphenyl)-3-(2,4-dihydroxyphenyl)-, (2E)- has been reported in Morus alba with data available.
名称と識別子
- 優先名称
- 2-Propen-1-one, 1-(3-((1S,5R,6S)-6-(2,4-dihydroxy-3-(3-methyl-2-butenyl)benzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl)-2,4-dihydroxyphenyl)-3-(2,4-dihydroxyphenyl)-, (2E)-
- IUPAC
- (E)-1-[3-[(1S,5R,6S)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one
- 英語名
- 2-Propen-1-one, 1-(3-((1S,5R,6S)-6-(2,4-dihydroxy-3-(3-methyl-2-buteny l)benzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl)-2,4-dih ydroxyphenyl)-3-(2,4-dihydroxyphenyl)-, (2E)-
- 分子式
- C40H38O10
- 分子量
- 678.72372
名称と別名
Kuwanon I2-Propen-1-one, 1-(3-((1S,5R,6S)-6-(2,4-dihydroxy-3-(3-methyl-2-butenyl)benzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl)-2,4-dihydroxyphenyl)-3-(2,4-dihydroxyphenyl)-, (2E)-81381-68-22-Propen-1-one, 1-(3-((1S,5R,6S)-6-(2,4-dihydroxy-3-(3-methyl-2-buteny l)benzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl)-2,4-dih ydroxyphenyl)-3-(2,4-dihydroxyphenyl)-, (2E)-
データベース識別子
- CAS
81381-68-2- PubChem CID
- 6440670
物性
構造計算による物性
- XLogP
- 7.8
- 極性表面積
- 196 Ų
- 水素結合供与体数
- 8
- 水素結合受容体数
- 10
- 回転可能結合数
- 9
- 重原子数
- 50
- 形式電荷
- 0
- 複雑度
- 1,270
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