N-[(10S)-14-(dodecylamino)-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: 186361
• 分子式: C33H48N2O5
• 平均质量: 552.74462
• 单一同位素质量: 552.35632265
• SMILES: c12c(cc(=O)c(cc2)NCCCCCCCCCCCC)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: CCCCCCCCCCCCNc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C
• InChI: InChI=1S/C33H48N2O5/c1-6-7-8-9-10-11-12-13-14-15-20-34-28-19-17-25-26(22-29(28)37)27(35-23(2)36)18-16-24-21-30(38-3)32(39-4)33(40-5)31(24)25/h17,19,21-22,27H,6-16,18,20H2,1-5H3,(H,34,37)(H,35,36)/t27-/m0/s1
• InChIKey: WPUKZVQLXYWWEI-MHZLTWQESA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-14-(dodecylamino)-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-(dodecylamino)-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: 164242271
• PubChem CID: 16396561

理论计算性质

• Acid pKa: 15.173963
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 6.010152
• LogD (pH = 7.4): 6.024819
• Log P: 6.025009
• 摩尔折射率: 163.7381 cm^3
• 极化性: 62.386833 Å^3
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds