2-hydroxy-17,18-dimethoxy-11-methyl-14-methylidene-10,13-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-3,5,7,15,17,19-hexaene-9,12-dione

• ChemBase编号: 214923
• 分子式: C23H22N2O5
• 平均质量: 406.43118
• 单一同位素质量: 406.15287181
• SMILES: N12C(C3N(C(=O)C2C)C(=C)c2c(C3)cc(c(c2)OC)OC)(c2c(C1=O)cccc2)O
• Canonical SMILES: COc1cc2CC3N(C(=C)c2cc1OC)C(=O)C(N1C3(O)c2ccccc2C1=O)C
• InChI: InChI=1S/C23H22N2O5/c1-12-16-11-19(30-4)18(29-3)9-14(16)10-20-23(28)17-8-6-5-7-15(17)22(27)25(23)13(2)21(26)24(12)20/h5-9,11,13,20,28H,1,10H2,2-4H3
• InChIKey: MYDISRGNUUMTEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-17,18-dimethoxy-11-methyl-14-methylidene-10,13-diazapentacyclo[11.8.0.0^2,^1^0.0^3,^8.0^1^5,^2^0]henicosa-3,5,7,15,17,19-hexaene-9,12-dione
• IUPAC传统名: 2-hydroxy-17,18-dimethoxy-11-methyl-14-methylidene-10,13-diazapentacyclo[11.8.0.0^2,^1^0.0^3,^8.0^1^5,^2^0]henicosa-3,5,7,15,17,19-hexaene-9,12-dione

登记号

• PubChem SID: 164270833
• PubChem CID: 16405585

理论计算性质

• Acid pKa: 11.646378
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1371725
• LogD (pH = 7.4): 2.1371481
• Log P: 2.1371727
• 摩尔折射率: 110.1285 cm^3
• 极化性: 42.007782 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 2
• 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