(2'S,15'S)-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'-one

• ChemBase编号: 192501
• 分子式: C25H38O5
• 平均质量: 418.56622
• 单一同位素质量: 418.27192432
• SMILES: [C@@]12(C(C3C([C@@]4(C(CC5(OCCO5)CC4)CC3)C)C(=O)C2)CCC1C1(OCCO1)C)C
• Canonical SMILES: O=C1C[C@@]2(C)C(C3C1[C@@]1(C)CCC4(CC1CC3)OCCO4)CCC2C1(C)OCCO1
• InChI: InChI=1S/C25H38O5/c1-22-8-9-25(29-12-13-30-25)14-16(22)4-5-17-18-6-7-20(24(3)27-10-11-28-24)23(18,2)15-19(26)21(17)22/h16-18,20-21H,4-15H2,1-3H3/t16?,17?,18?,20?,21?,22-,23-/m0/s1
• InChIKey: NHASKLPMEFJEDE-KTPJVQSHSA-N

名称和登记号

名称

• IUPAC标准名: (2'S,15'S)-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'-one
• IUPAC传统名: (2'S,15'S)-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'-one

登记号

• PubChem SID: 164248411
• PubChem CID: 16397857

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7914689
• LogD (pH = 7.4): 3.7914689
• Log P: 3.7914689
• 摩尔折射率: 113.0451 cm^3
• 极化性: 45.260128 Å^3
• 极化表面积: 53.99 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