6-({3,6-dihydroxy-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl}oxy)-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione

• ChemBase编号: 200249
• 分子式: C28H26N2O6
• 平均质量: 486.51584
• 单一同位素质量: 486.17908656
• SMILES: N12C(=O)C(c3c1c(C(=CC2(C)C)C)cc(c3)O)(Oc1cc2c3N(C(=O)C2=O)C(C=C(c3c1)C)(C)C)O
• Canonical SMILES: Oc1cc2C(=CC(N3c2c(c1)C(O)(Oc1cc2C(=CC(N4c2c(c1)C(=O)C4=O)(C)C)C)C3=O)(C)C)C
• InChI: InChI=1S/C28H26N2O6/c1-13-12-27(5,6)30-22-17(13)7-15(31)8-20(22)28(35,25(30)34)36-16-9-18-14(2)11-26(3,4)29-21(18)19(10-16)23(32)24(29)33/h7-12,31,35H,1-6H3
• InChIKey: AMMKMTHVIJHMLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({3,6-dihydroxy-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-3-yl}oxy)-9,11,11-trimethyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4,6,8(12),9-tetraene-2,3-dione
• IUPAC传统名: 6-({3,6-dihydroxy-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-3-yl}oxy)-9,11,11-trimethyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4,6,8(12),9-tetraene-2,3-dione

登记号

• PubChem SID: 164256159
• PubChem CID: 3595303

理论计算性质

• Acid pKa: 8.651608
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.7714865
• LogD (pH = 7.4): 3.7479625
• Log P: 3.7717917
• 摩尔折射率: 133.7795 cm^3
• 极化性: 50.48287 Å^3
• 极化表面积: 107.38 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