5,7-dihydroxy-6,8-bis(morpholin-4-ylmethyl)-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

• ChemBase编号: 190679
• 分子式: C31H38N2O12
• 平均质量: 630.63962
• 单一同位素质量: 630.24247467
• SMILES: c12c(c(c(c(c2O)CN2CCOCC2)O)CN2CCOCC2)occ(c1=O)c1ccc(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)cc1
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2)c2coc3c(c2=O)c(O)c(c(c3CN2CCOCC2)O)CN2CCOCC2)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C31H38N2O12/c34-15-22-27(38)28(39)29(40)31(45-22)44-18-3-1-17(2-4-18)21-16-43-30-20(14-33-7-11-42-12-8-33)24(35)19(25(36)23(30)26(21)37)13-32-5-9-41-10-6-32/h1-4,16,22,27-29,31,34-36,38-40H,5-15H2/t22-,27-,28+,29-,31-/m1/s1
• InChIKey: VFUPDGRCPOEQAB-QVBFNDMOSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dihydroxy-6,8-bis(morpholin-4-ylmethyl)-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one
• IUPAC传统名: 5,7-dihydroxy-6,8-bis(morpholin-4-ylmethyl)-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one

登记号

• PubChem SID: 164246589
• PubChem CID: 16397578

理论计算性质

• Acid pKa: 4.248109
• 质子受体: 14
• 质子供体: 6
• LogD (pH = 5.5): -1.227661
• LogD (pH = 7.4): -1.5081829
• Log P: -1.077575
• 摩尔折射率: 159.0617 cm^3
• 极化性: 62.208416 Å^3
• 极化表面积: 191.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds