N-[(10S)-14-(cyclopentylamino)-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: 202091
• 分子式: C26H32N2O5
• 平均质量: 452.54268
• 单一同位素质量: 452.23112213
• SMILES: c12c(cc(=O)c(cc2)NC2CCCC2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NC2CCCC2)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C26H32N2O5/c1-15(29)27-20-11-9-16-13-23(31-2)25(32-3)26(33-4)24(16)18-10-12-21(22(30)14-19(18)20)28-17-7-5-6-8-17/h10,12-14,17,20H,5-9,11H2,1-4H3,(H,27,29)(H,28,30)/t20-/m0/s1
• InChIKey: QBWJIXAVFHEBDG-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-14-(cyclopentylamino)-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-(cyclopentylamino)-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: 164258001
• PubChem CID: 6570312

理论计算性质

• Acid pKa: 15.250939
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.480423
• LogD (pH = 7.4): 2.49902
• Log P: 2.4992626
• 摩尔折射率: 129.4697 cm^3
• 极化性: 48.77363 Å^3
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds