(2'S,3'E,7'R,11'S,15'S,17'R)-3'-(hydroxyimino)-2',15'-dimethyl-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: 191495
• 分子式: C25H39NO6
• 平均质量: 449.58026
• 单一同位素质量: 449.27773797
• SMILES: [C@@]12([C@H](C3C([C@]4(/C(=N/O)/CC5(C[C@H]4CC3)OCCO5)C)[C@@H](C2)O)CCC1C1(OCCO1)C)C
• Canonical SMILES: O/N=C/1\CC2(OCCO2)C[C@@H]2[C@@]1(C)C1[C@H](O)C[C@]3([C@H](C1CC2)CCC3C1(C)OCCO1)C
• InChI: InChI=1S/C25H39NO6/c1-22-13-18(27)21-16(17(22)6-7-19(22)24(3)29-8-9-30-24)5-4-15-12-25(31-10-11-32-25)14-20(26-28)23(15,21)2/h15-19,21,27-28H,4-14H2,1-3H3/b26-20+/t15-,16?,17+,18-,19?,21?,22+,23-/m1/s1
• InChIKey: NAEYIXYMDLDGKL-AHKPEFDJSA-N

名称和登记号

名称

• IUPAC标准名: (2'S,3'E,7'R,11'S,15'S,17'R)-3'-(hydroxyimino)-2',15'-dimethyl-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,3'E,7'R,11'S,15'S,17'R)-3'-(hydroxyimino)-2',15'-dimethyl-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: 164247405
• PubChem CID: 16397670

理论计算性质

• Acid pKa: 10.090679
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.1327488
• LogD (pH = 7.4): 3.131879
• Log P: 3.1327598
• 摩尔折射率: 118.2208 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: 1
• 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