(1S,2R,14R,15R)-2-cyano-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-2-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate

• ChemBase编号: 185277
• 分子式: C25H33NO6
• 平均质量: 443.53262
• 单一同位素质量: 443.23078778
• SMILES: [C@@]12(C(CC(OC(=O)C)CC2)(CCC2C3([C@@]([C@H](C4OC(=O)C=C4)CC3)(CC[C@H]12)C)O)O)C#N
• Canonical SMILES: N#C[C@@]12CCC(CC2(O)CCC2[C@@H]1CC[C@]1(C2(O)CC[C@H]1C1C=CC(=O)O1)C)OC(=O)C
• InChI: InChI=1S/C25H33NO6/c1-15(27)31-16-5-10-23(14-26)17-6-9-22(2)19(20-3-4-21(28)32-20)8-12-25(22,30)18(17)7-11-24(23,29)13-16/h3-4,16-20,29-30H,5-13H2,1-2H3/t16?,17-,18?,19-,20?,22+,23-,24?,25?/m0/s1
• InChIKey: SHENECVDVUHQOP-KXAJBXPLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,14R,15R)-2-cyano-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate
• IUPAC传统名: (1S,2R,14R,15R)-2-cyano-7,11-dihydroxy-15-methyl-14-(5-oxo-2H-furan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate

登记号

• PubChem SID: 164241187
• PubChem CID: 16396239

理论计算性质

• Acid pKa: 7.604619
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8517507
• LogD (pH = 7.4): 1.6446258
• Log P: 1.8551489
• 摩尔折射率: 114.9559 cm^3
• 极化性: 45.567814 Å^3
• 极化表面积: 116.85 Å^2
• 可自由旋转的化学键: 3
• 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