methyl 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}propanoate

• ChemBase编号: 217800
• 分子式: C28H26N2O6
• 平均质量: 486.51584
• 单一同位素质量: 486.17908656
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC(=C)C)OC(C(=O)OC)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1CC(=C)C)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC)C
• InChI: InChI=1S/C28H26N2O6/c1-14(2)13-18-20(36-15(3)28(32)35-6)10-8-19-22(18)17-11-12-29-24-16-7-9-21(33-4)26(34-5)23(16)27(31)30(19)25(17)24/h7-12,15H,1,13H2,2-6H3
• InChIKey: CUGPJFMUNFURLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 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}propanoate
• IUPAC传统名: methyl 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}propanoate

登记号

• PubChem SID: 164273710
• PubChem CID: 16407795

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.165538
• LogD (pH = 7.4): 4.168548
• Log P: 4.1685867
• 摩尔折射率: 133.2688 cm^3
• 极化性: 55.235104 Å^3
• 极化表面积: 88.88 Å^2
• 可自由旋转的化学键: 8
• 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