Neoarctin B
基本情報
- CAS
155969-67-8- 標準SMILES
COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O)c(OC)c2)ccc1-c1ccc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c(O)c(OC)c2)cc1OC- InChIKey
TYEFCPJCPSRVMT-DSOCELCXSA-N- 分子式
- C42H46O12
- 平均分子量
- 742.8 g/mol
- 単同位体質量
- 742.2989269
概要
from seeds of Arctium lappa; structure given in first source
名称と識別子
- 優先名称
- Neoarctin B
- IUPAC
- (3R,4R)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[[4-[4-[[(3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]-2-methoxyphenyl]-3-methoxyphenyl]methyl]oxolan-2-one
- 英語名
- neoarctin B
- 分子式
- C42H46O12
- 分子量
- 742.81
名称と別名
Neoarctin B(-)-Neoarctin B155969-67-8224E4X4191(3R,4R)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[[4-[4-[[(3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]-2-methoxyphenyl]-3-methoxyphenyl]methyl]oxolan-2-oneDTXSID301660022(3H)-Furanone, 4,4'-((2,2'-dimethoxy(1,1'-biphenyl)-4,4'-diyl)bis(methylene))bis(dihydro-3-((4-hydroxy-3,5-dimethoxyphenyl)methyl)-, (3R,3'R,4R,4'R)-rel-(-)-2(3H)-Furanone, 4,4'-((2,2'-dimethoxy(1,1'-biphenyl)-4,4'-diyl)bis(methylene))bis(dihydro-3-((4-hydroxy-3,5-dimethoxyphenyl)methyl)-, (3alpha,4beta(3'R*,4'R*))-(-)-(3R,4R)-3-((4-hydroxy-3,5-dimethoxyphenyl)methyl)-4-((4-(4-(((3R,4R)-4-((4-hydroxy-3,5-dimethoxyphenyl)methyl)-5-oxooxolan-3-yl)methyl)-2-methoxyphenyl)-3-methoxyphenyl)methyl)oxolan-2-oneRefChem:165100DTXCID7088493UNII-224E4X4191
名称をさらに表示
ネオアルクチン B2(3H)-Furanone, 4,4'-[(2,2'-dimethoxy[1,1'-biphenyl]-4,4'-diyl)bis(methylene)]bis[dihydro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-, (3R,3'R,4R,4'R)-rel-(-)- (9CI)
FS-8338(3R,3'R,4R,4'R)-4,4'-[(2,2'-Dimethoxy[1,1'-biphenyl]-4,4'-diyl)bis(methylene)]bis{3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-2-one}2(3H)-FURANONE, 4,4'-((2,2'-DIMETHOXY(1,1'-BIPHENYL)-4,4'-DIYL)BIS(METHYLENE))BIS(DIHYDRO-3-((4-HYDROXY-3,5-DIMETHOXYPHENYL)METHYL)-, (3.ALPHA.,4.BETA.(3'R*,4'R*))-(-)-
物性
構造計算による物性
- XLogP
- 6.9
- 極性表面積
- 148 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 12
- 回転可能結合数
- 15
- 重原子数
- 54
- 形式電荷
- 0
- 複雑度
- 1,080
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