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

• ChemBase编号: 190082
• 分子式: C29H32N2O5
• 平均质量: 488.57478
• 单一同位素质量: 488.23112213
• SMILES: c12c(cc(=O)c(NC(c3ccccc3)C)cc2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1cc2CC[C@@H](c3c(c2c(c1OC)OC)ccc(c(=O)c3)NC(c1ccccc1)C)NC(=O)C
• InChI: InChI=1S/C29H32N2O5/c1-17(19-9-7-6-8-10-19)30-24-14-12-21-22(16-25(24)33)23(31-18(2)32)13-11-20-15-26(34-3)28(35-4)29(36-5)27(20)21/h6-10,12,14-17,23H,11,13H2,1-5H3,(H,30,33)(H,31,32)/t17?,23-/m0/s1
• InChIKey: RUGSZALTZPZDGP-VXLWULRPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-3,4,5-trimethoxy-13-oxo-14-[(1-phenylethyl)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-[(1-phenylethyl)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: 164245992
• PubChem CID: 16397431

理论计算性质

• Acid pKa: 15.179881
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.2828913
• LogD (pH = 7.4): 3.2855744
• Log P: 3.2856088
• 摩尔折射率: 142.0879 cm^3
• 极化性: 53.561733 Å^3
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Rare Derivatives of Natural Compounds