6-methyl-5-({6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl}methyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

• ChemBase编号: 181624
• 分子式: C33H34N2O4
• 平均质量: 522.63406
• 单一同位素质量: 522.25185758
• SMILES: c12c(c(c(c(=O)o2)Cc2c(c3c(c4c5c(c3)CCCN5CCC4)oc2=O)C)C)cc2c3c1CCCN3CCC2
• Canonical SMILES: O=c1oc2c(c(c1Cc1c(=O)oc3c(c1C)cc1c4c3CCCN4CCC1)C)cc1c3c2CCCN3CCC1
• InChI: InChI=1S/C33H34N2O4/c1-18-24-15-20-7-3-11-34-13-5-9-22(28(20)34)30(24)38-32(36)26(18)17-27-19(2)25-16-21-8-4-12-35-14-6-10-23(29(21)35)31(25)39-33(27)37/h15-16H,3-14,17H2,1-2H3
• InChIKey: PJIPNTNNELTZTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-({6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-5-yl}methyl)-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-4-one
• IUPAC传统名: 6-methyl-5-({6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-5-yl}methyl)-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-4-one

登记号

• PubChem SID: 164237534
• PubChem CID: 3095448

理论计算性质

• Acid pKa: -1.0800018
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6863508
• LogD (pH = 7.4): 2.6587508
• Log P: 2.9474454
• 摩尔折射率: 154.4718 cm^3
• 极化性: 57.33495 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds