(2'S,7'S,14'R)-15'-(hydroxymethyl)-2'-methyl-14'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-17'-ol

• ChemBase编号: 192524
• 分子式: C25H40O6
• 平均质量: 436.5815
• 单一同位素质量: 436.282489
• SMILES: C12(C(C3C([C@@]4([C@H](CC5(OCCO5)CC4)CC3)C)C(C2)O)CC[C@H]1C1(OCCO1)C)CO
• Canonical SMILES: OCC12CC(O)C3C(C1CC[C@H]2C1(C)OCCO1)CC[C@@H]1[C@]3(C)CCC2(C1)OCCO2
• InChI: InChI=1S/C25H40O6/c1-22-7-8-25(30-11-12-31-25)13-16(22)3-4-17-18-5-6-20(23(2)28-9-10-29-23)24(18,15-26)14-19(27)21(17)22/h16-21,26-27H,3-15H2,1-2H3/t16-,17?,18?,19?,20-,21?,22-,24?/m0/s1
• InChIKey: SPRGBCQVWWNTQI-FSQZOJTESA-N

名称和登记号

名称

• IUPAC标准名: (2'S,7'S,14'R)-15'-(hydroxymethyl)-2'-methyl-14'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-17'-ol
• IUPAC传统名: (2'S,7'S,14'R)-15'-(hydroxymethyl)-2'-methyl-14'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-17'-ol

登记号

• PubChem SID: 164248434
• PubChem CID: 16397862

理论计算性质

• Acid pKa: 14.679812
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1251833
• LogD (pH = 7.4): 2.1251833
• Log P: 2.1251833
• 摩尔折射率: 115.745 cm^3
• 极化性: 46.44714 Å^3
• 极化表面积: 77.38 Å^2
• 可自由旋转的化学键: 2
• 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