N-[(10S)-14-[(2,2-diphenylethyl)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: 211114
• 分子式: C35H36N2O5
• 平均质量: 564.67074
• 单一同位素质量: 564.26242226
• SMILES: c12c(cc(=O)c(cc2)NCC(c2ccccc2)c2ccccc2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NCC(c2ccccc2)c2ccccc2)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C35H36N2O5/c1-22(38)37-29-17-15-25-19-32(40-2)34(41-3)35(42-4)33(25)26-16-18-30(31(39)20-27(26)29)36-21-28(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,16,18-20,28-29H,15,17,21H2,1-4H3,(H,36,39)(H,37,38)/t29-/m0/s1
• InChIKey: UWMOXPDVMYIGQT-LJAQVGFWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-14-[(2,2-diphenylethyl)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-[(2,2-diphenylethyl)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: 164267024
• PubChem CID: 16403670

理论计算性质

• Acid pKa: 15.084038
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.640102
• LogD (pH = 7.4): 4.656262
• Log P: 4.6564717
• 摩尔折射率: 166.9907 cm^3
• 极化性: 63.0841 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