N-[(10S)-3,4,5-trimethoxy-13-oxo-14-[(4-phenylbutan-2-yl)amino]tricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

• ChemBase编号: 209796
• 分子式: C31H36N2O5
• 平均质量: 516.62794
• 单一同位素质量: 516.26242226
• SMILES: c12c(cc(=O)c(cc2)NC(CCc2ccccc2)C)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NC(CCc2ccccc2)C)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C31H36N2O5/c1-19(11-12-21-9-7-6-8-10-21)32-26-16-14-23-24(18-27(26)35)25(33-20(2)34)15-13-22-17-28(36-3)30(37-4)31(38-5)29(22)23/h6-10,14,16-19,25H,11-13,15H2,1-5H3,(H,32,35)(H,33,34)/t19?,25-/m0/s1
• InChIKey: AHFCMTNAEZWEBO-BIAFCPFJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265706
• PubChem CID: 16402960

理论计算性质

• Acid pKa: 15.236036
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.0000534
• LogD (pH = 7.4): 4.018597
• Log P: 4.018839
• 摩尔折射率: 151.4439 cm^3
• 极化性: 57.17188 Å^3
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 9
• 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