N-[(10S)-14-(tert-butylamino)-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: 183350
• 分子式: C25H32N2O5
• 平均质量: 440.53198
• 单一同位素质量: 440.23112213
• SMILES: c12c(cc(=O)c(cc2)NC(C)(C)C)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NC(C)(C)C)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C25H32N2O5/c1-14(28)26-18-10-8-15-12-21(30-5)23(31-6)24(32-7)22(15)16-9-11-19(27-25(2,3)4)20(29)13-17(16)18/h9,11-13,18H,8,10H2,1-7H3,(H,26,28)(H,27,29)/t18-/m0/s1
• InChIKey: BHKYELZPAFWBHO-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-14-(tert-butylamino)-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-(tert-butylamino)-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: 164239260
• PubChem CID: 6571814

理论计算性质

• Acid pKa: 15.279795
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.18361
• LogD (pH = 7.4): 2.1983294
• Log P: 2.1985204
• 摩尔折射率: 126.8621 cm^3
• 极化性: 47.659245 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: Rare Derivatives of Natural Compounds