N-[(10R)-3,4,5-trimethoxy-14-[(6-methylheptan-2-yl)amino]-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

• ChemBase编号: 186514
• 分子式: C29H40N2O5
• 平均质量: 496.6383
• 单一同位素质量: 496.29372239
• SMILES: c12c(cc(=O)c(cc2)NC(CCCC(C)C)C)[C@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@H](c3c2ccc(c(=O)c3)NC(CCCC(C)C)C)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C29H40N2O5/c1-17(2)9-8-10-18(3)30-24-14-12-21-22(16-25(24)33)23(31-19(4)32)13-11-20-15-26(34-5)28(35-6)29(36-7)27(20)21/h12,14-18,23H,8-11,13H2,1-7H3,(H,30,33)(H,31,32)/t18?,23-/m1/s1
• InChIKey: JXKPZJLFMOOKFI-WBPHRXDCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10R)-3,4,5-trimethoxy-14-[(6-methylheptan-2-yl)amino]-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide
• IUPAC传统名: N-[(10R)-3,4,5-trimethoxy-14-[(6-methylheptan-2-yl)amino]-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

登记号

• PubChem SID: 164242424
• PubChem CID: 16396603

理论计算性质

• Acid pKa: 15.216741
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.0433917
• LogD (pH = 7.4): 4.0609627
• Log P: 4.061191
• 摩尔折射率: 145.0995 cm^3
• 极化性: 55.02013 Å^3
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds