(12E)-22-hydroxy-4-methyl-20-{11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-10-yl}-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

• ChemBase编号: 226825
• 分子式: C32H31NO7
• 平均质量: 541.59104
• 单一同位素质量: 541.21005234
• SMILES: n12c(=O)c(C3c4c(c5C(=O)OC(CCCC(=O)CCC/C=C/c5cc4OC(=O)C3)C)O)cc3c1c(CC2)ccc3
• Canonical SMILES: O=C1CCC/C=C/c2cc3OC(=O)CC(c3c(c2C(=O)OC(CCC1)C)O)c1cc2cccc3c2n(c1=O)CC3
• InChI: InChI=1S/C32H31NO7/c1-18-7-5-12-22(34)11-4-2-3-8-20-16-25-28(30(36)27(20)32(38)39-18)23(17-26(35)40-25)24-15-21-10-6-9-19-13-14-33(29(19)21)31(24)37/h3,6,8-10,15-16,18,23,36H,2,4-5,7,11-14,17H2,1H3/b8-3+
• InChIKey: PXAHRZCBDVPHEA-FPYGCLRLSA-N

名称和登记号

名称

• IUPAC标准名: (12E)-22-hydroxy-4-methyl-20-{11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-10-yl}-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• IUPAC传统名: (12E)-22-hydroxy-4-methyl-20-{11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-10-yl}-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

登记号

• PubChem SID: 164282735
• PubChem CID: 71753975

理论计算性质

• Acid pKa: 8.924544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.421295
• LogD (pH = 7.4): 5.408783
• Log P: 5.421458
• 摩尔折射率: 150.3621 cm^3
• 极化性: 56.871365 Å^3
• 极化表面积: 110.21 Å^2
• 可自由旋转的化学键: 1
• 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