(2S,4R,5S,6S,7R)-5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-11-[(3-methylpiperidin-1-yl)methyl]-3,8-dioxatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-9-one

• ChemBase编号: 226642
• 分子式: C21H29NO9
• 平均质量: 439.45626
• 单一同位素质量: 439.18423151
• SMILES: c12c(C(=O)O[C@H]3[C@H]1O[C@@H]([C@H]([C@@H]3O)O)CO)c(c(c(c2O)OC)O)CN1CC(CCC1)C
• Canonical SMILES: OC[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1CN1CCCC(C1)C)O)OC
• InChI: InChI=1S/C21H29NO9/c1-9-4-3-5-22(6-9)7-10-12-13(16(26)19(29-2)14(10)24)18-20(31-21(12)28)17(27)15(25)11(8-23)30-18/h9,11,15,17-18,20,23-27H,3-8H2,1-2H3/t9?,11-,15-,17+,18+,20-/m1/s1
• InChIKey: TZEJTLIGOOUPPJ-BABOAKDNSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R,5S,6S,7R)-5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-11-[(3-methylpiperidin-1-yl)methyl]-3,8-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),11,13-trien-9-one
• IUPAC传统名: (2S,4R,5S,6S,7R)-5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-11-[(3-methylpiperidin-1-yl)methyl]-3,8-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),11,13-trien-9-one

登记号

• PubChem SID: 164282552
• PubChem CID: 71753800

理论计算性质

• Acid pKa: 7.43966
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -2.3891764
• LogD (pH = 7.4): -0.8076361
• Log P: -0.6596056
• 摩尔折射率: 108.5216 cm^3
• 极化性: 42.63568 Å^3
• 极化表面积: 149.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds