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

• ChemBase编号: 212862
• 分子式: C29H33N3O7S
• 平均质量: 567.65322
• 单一同位素质量: 567.20392141
• SMILES: c12c(cc(=O)c(cc2)NCCc2ccc(S(=O)(=O)N)cc2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NCCc2ccc(cc2)S(=O)(=O)N)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C29H33N3O7S/c1-17(33)32-23-11-7-19-15-26(37-2)28(38-3)29(39-4)27(19)21-10-12-24(25(34)16-22(21)23)31-14-13-18-5-8-20(9-6-18)40(30,35)36/h5-6,8-10,12,15-16,23H,7,11,13-14H2,1-4H3,(H,31,34)(H,32,33)(H2,30,35,36)/t23-/m0/s1
• InChIKey: CZKDJTSDGKXBAP-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-3,4,5-trimethoxy-13-oxo-14-{[2-(4-sulfamoylphenyl)ethyl]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-{[2-(4-sulfamoylphenyl)ethyl]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: 164268772
• PubChem CID: 16404708

理论计算性质

• Acid pKa: 10.402696
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 1.7536914
• LogD (pH = 7.4): 1.7632159
• Log P: 1.7637258
• 摩尔折射率: 154.582 cm^3
• 极化性: 58.799847 Å^3
• 极化表面积: 146.05 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