(2S,4R,5S,6S,7R)-11-[(4-benzylpiperidin-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: 226922
• 分子式: C27H33NO9
• 平均质量: 515.55222
• 单一同位素质量: 515.21553164
• 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)CN1CCC(Cc2ccccc2)CC1
• Canonical SMILES: OC[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1CN1CCC(CC1)Cc1ccccc1)O)OC
• InChI: InChI=1S/C27H33NO9/c1-35-25-20(30)16(12-28-9-7-15(8-10-28)11-14-5-3-2-4-6-14)18-19(22(25)32)24-26(37-27(18)34)23(33)21(31)17(13-29)36-24/h2-6,15,17,21,23-24,26,29-33H,7-13H2,1H3/t17-,21-,23+,24+,26-/m1/s1
• InChIKey: CWRHIBCQSUKTCK-AFOYLGMVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R,5S,6S,7R)-11-[(4-benzylpiperidin-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-benzylpiperidin-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: 164282832
• PubChem CID: 71754067

理论计算性质

• Acid pKa: 7.4749746
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -0.93462765
• LogD (pH = 7.4): 0.6606928
• Log P: 0.82269
• 摩尔折射率: 133.2946 cm^3
• 极化性: 52.0699 Å^3
• 极化表面积: 149.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds