(2'S)-15'-[(1E)-(hydroxyimino)methyl]-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: 192517
• 分子式: C25H39NO6
• 平均质量: 449.58026
• 单一同位素质量: 449.27773797
• SMILES: C12(C(C3C([C@@]4(C(CC5(OCCO5)CC4)CC3)C)C(C2)O)CCC1C1(OCCO1)C)/C=N/O
• Canonical SMILES: O/N=C/C12CC(O)C3C(C1CCC2C1(C)OCCO1)CCC1[C@]3(C)CCC2(C1)OCCO2
• InChI: InChI=1S/C25H39NO6/c1-22-7-8-25(31-11-12-32-25)13-16(22)3-4-17-18-5-6-20(23(2)29-9-10-30-23)24(18,15-26-28)14-19(27)21(17)22/h15-21,27-28H,3-14H2,1-2H3/b26-15+/t16?,17?,18?,19?,20?,21?,22-,24?/m0/s1
• InChIKey: OQYPQCQNRCWUEG-KCCJNIGHSA-N

名称和登记号

名称

• IUPAC标准名: (2'S)-15'-[(1E)-(hydroxyimino)methyl]-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)-15'-[(1E)-(hydroxyimino)methyl]-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: 164248427
• PubChem CID: 16397861

理论计算性质

• Acid pKa: 9.970806
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.4479756
• LogD (pH = 7.4): 2.4473364
• Log P: 2.4485106
• 摩尔折射率: 118.5838 cm^3
• 极化性: 47.25952 Å^3
• 极化表面积: 89.74 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