(2R,15S)-14-(2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}acetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

• ChemBase编号: 198519
• 分子式: C35H47NO6
• 平均质量: 577.75078
• 单一同位素质量: 577.34033823
• SMILES: c12C(CC(=O)C3[C@@]4(C(C5C([C@@]6(C(=CC5)CC(OC(=O)C)CC6)C)CC4)CC3)C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)C2CCC3[C@]2(C)CCC2C3CC=C3[C@]2(C)CCC(C3)OC(=O)C)C)cc2c1OCO2
• InChI: InChI=1S/C35H47NO6/c1-20(37)42-23-10-13-34(2)22(17-23)6-7-24-25-8-9-27(35(25,3)14-11-26(24)34)29(38)18-28-31-21(12-15-36(28)4)16-30-32(33(31)39-5)41-19-40-30/h6,16,23-28H,7-15,17-19H2,1-5H3/t23?,24?,25?,26?,27?,28?,34-,35-/m0/s1
• InChIKey: GYQGIZSWANUMBG-PBOXPPQTSA-N

名称和登记号

名称

• IUPAC标准名: (2R,15S)-14-(2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}acetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• IUPAC传统名: (2R,15S)-14-(2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}acetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate

登记号

• PubChem SID: 164254429
• PubChem CID: 16399193

理论计算性质

• Acid pKa: 18.106808
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.0160146
• LogD (pH = 7.4): 5.3185654
• Log P: 5.4406857
• 摩尔折射率: 160.8591 cm^3
• 极化性: 63.43462 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds