propan-2-yl 2-{[16,17-dimethoxy-6-(2-methylprop-2-en-1-yl)-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl]oxy}acetate

• ChemBase编号: 218920
• 分子式: C29H28N2O6
• 平均质量: 500.54242
• 单一同位素质量: 500.19473663
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC(=C)C)OCC(=O)OC(C)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(c(c3c3c1c2ncc3)CC(=C)C)OCC(=O)OC(C)C
• InChI: InChI=1S/C29H28N2O6/c1-15(2)13-19-21(36-14-23(32)37-16(3)4)10-8-20-24(19)18-11-12-30-26-17-7-9-22(34-5)28(35-6)25(17)29(33)31(20)27(18)26/h7-12,16H,1,13-14H2,2-6H3
• InChIKey: ISFLYZCVVVDDAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 2-{[16,17-dimethoxy-6-(2-methylprop-2-en-1-yl)-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl]oxy}acetate
• IUPAC传统名: isopropyl 2-{[16,17-dimethoxy-6-(2-methylprop-2-en-1-yl)-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl]oxy}acetate

登记号

• PubChem SID: 164274830
• PubChem CID: 16408860

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.370134
• LogD (pH = 7.4): 4.3731666
• Log P: 4.373205
• 摩尔折射率: 137.9423 cm^3
• 极化性: 57.08027 Å^3
• 极化表面积: 88.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds