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

• ChemBase编号: 208203
• 分子式: C26H34N2O5
• 平均质量: 454.55856
• 单一同位素质量: 454.2467722
• SMILES: c12c(cc(=O)c(cc2)NCCC(C)C)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NCCC(C)C)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C26H34N2O5/c1-15(2)11-12-27-21-10-8-18-19(14-22(21)30)20(28-16(3)29)9-7-17-13-23(31-4)25(32-5)26(33-6)24(17)18/h8,10,13-15,20H,7,9,11-12H2,1-6H3,(H,27,30)(H,28,29)/t20-/m0/s1
• InChIKey: JNUDHPKFCRBFPA-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-3,4,5-trimethoxy-14-[(3-methylbutyl)amino]-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)-3,4,5-trimethoxy-14-[(3-methylbutyl)amino]-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: 164264113
• PubChem CID: 16402131

理论计算性质

• Acid pKa: 15.114303
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7397447
• LogD (pH = 7.4): 2.7552772
• Log P: 2.7554789
• 摩尔折射率: 131.4787 cm^3
• 极化性: 49.498795 Å^3
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 8
• 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