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

• ChemBase编号: 227025
• 分子式: C26H31ClN2O9
• 平均质量: 550.98534
• 单一同位素质量: 550.17180826
• 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)CN1CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: OC[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1CN1CCN(CC1)Cc1cccc(c1)Cl)O)OC
• InChI: InChI=1S/C26H31ClN2O9/c1-36-24-19(31)15(11-29-7-5-28(6-8-29)10-13-3-2-4-14(27)9-13)17-18(21(24)33)23-25(38-26(17)35)22(34)20(32)16(12-30)37-23/h2-4,9,16,20,22-23,25,30-34H,5-8,10-12H2,1H3/t16-,20-,22+,23+,25-/m1/s1
• InChIKey: BVIPIJBTIBJLJK-HETCPIBUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282935
• PubChem CID: 71754166

理论计算性质

• 里宾斯基五规则: false
• Acid pKa: 8.256902
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): -0.7394402
• LogD (pH = 7.4): 0.63852775
• Log P: 0.6228141
• 摩尔折射率: 137.3755 cm^3
• 极化性: 53.76215 Å^3
• 极化表面积: 152.39 Å^2
• 可自由旋转的化学键: 6

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds