N-[(10S)-14-(hexylamino)-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: 210246
• 分子式: C27H36N2O5
• 平均质量: 468.58514
• 单一同位素质量: 468.26242226
• SMILES: c12c(cc(=O)c(cc2)NCCCCCC)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: CCCCCCNc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C
• InChI: InChI=1S/C27H36N2O5/c1-6-7-8-9-14-28-22-13-11-19-20(16-23(22)31)21(29-17(2)30)12-10-18-15-24(32-3)26(33-4)27(34-5)25(18)19/h11,13,15-16,21H,6-10,12,14H2,1-5H3,(H,28,31)(H,29,30)/t21-/m0/s1
• InChIKey: AVDNEOWVELSMPW-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-14-(hexylamino)-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-(hexylamino)-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: 164266156
• PubChem CID: 16403200

理论计算性质

• Acid pKa: 15.173963
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.34274
• LogD (pH = 7.4): 3.3574069
• Log P: 3.357597
• 摩尔折射率: 136.1321 cm^3
• 极化性: 51.33882 Å^3
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 10
• 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