5,7-dihydroxy-6,8-bis[(2-methylpiperidin-1-yl)methyl]-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: 191152
• 分子式: C35H46N2O10
• 平均质量: 654.74714
• 单一同位素质量: 654.31524568
• SMILES: c12c(c(c(c(c2O)CN2C(C)CCCC2)O)CN2C(C)CCCC2)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(c3CN2CCCCC2C)O)CN2CCCCC2C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C35H46N2O10/c1-19-7-3-5-13-36(19)15-23-28(39)24(16-37-14-6-4-8-20(37)2)34-27(29(23)40)30(41)25(18-45-34)21-9-11-22(12-10-21)46-35-33(44)32(43)31(42)26(17-38)47-35/h9-12,18-20,26,31-33,35,38-40,42-44H,3-8,13-17H2,1-2H3/t19?,20?,26-,31-,32+,33-,35-/m1/s1
• InChIKey: VPHGNASNUHAYHV-SGEVFMDGSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dihydroxy-6,8-bis[(2-methylpiperidin-1-yl)methyl]-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[(2-methylpiperidin-1-yl)methyl]-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: 164247062
• PubChem CID: 16397625

理论计算性质

• Acid pKa: 3.706927
• 质子受体: 12
• 质子供体: 6
• LogD (pH = 5.5): -0.5048898
• LogD (pH = 7.4): 0.9875589
• Log P: 1.0874989
• 摩尔折射率: 174.0343 cm^3
• 极化性: 68.07753 Å^3
• 极化表面积: 172.62 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