N-[(10S)-14-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

• ChemBase编号: 185268
• 分子式: C31H36N2O7
• 平均质量: 548.62674
• 单一同位素质量: 548.2522515
• SMILES: c12c(cc(=O)c(cc2)NCCc2cc(c(cc2)OC)OC)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCNc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C
• InChI: InChI=1S/C31H36N2O7/c1-18(34)33-23-10-8-20-16-28(38-4)30(39-5)31(40-6)29(20)21-9-11-24(25(35)17-22(21)23)32-14-13-19-7-12-26(36-2)27(15-19)37-3/h7,9,11-12,15-17,23H,8,10,13-14H2,1-6H3,(H,32,35)(H,33,34)/t23-/m0/s1
• InChIKey: YUWGXSXYSGVFTE-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-14-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3,4,5-trimethoxy-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-[(10S)-14-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3,4,5-trimethoxy-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: 164241178
• PubChem CID: 6575093

理论计算性质

• Acid pKa: 15.119444
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.8304768
• LogD (pH = 7.4): 2.842201
• Log P: 2.8423524
• 摩尔折射率: 155.3505 cm^3
• 极化性: 58.537376 Å^3
• 极化表面积: 104.35 Å^2
• 可自由旋转的化学键: 10
• 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