(10S)-14-(dodecylamino)-3,4,5-trimethoxy-10-(methylamino)tricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one

• ChemBase编号: 185302
• 分子式: C32H48N2O4
• 平均质量: 524.73452
• 单一同位素质量: 524.36140803
• SMILES: c12c(cc(=O)c(cc2)NCCCCCCCCCCCC)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CCCCCCCCCCCCNc1ccc2c(cc1=O)[C@@H](NC)CCc1c2c(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C32H48N2O4/c1-6-7-8-9-10-11-12-13-14-15-20-34-27-19-17-24-25(22-28(27)35)26(33-2)18-16-23-21-29(36-3)31(37-4)32(38-5)30(23)24/h17,19,21-22,26,33H,6-16,18,20H2,1-5H3,(H,34,35)/t26-/m0/s1
• InChIKey: UMUYWICNLZAHBC-SANMLTNESA-N

名称和登记号

名称

• IUPAC标准名: (10S)-14-(dodecylamino)-3,4,5-trimethoxy-10-(methylamino)tricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one
• IUPAC传统名: (10S)-14-(dodecylamino)-3,4,5-trimethoxy-10-(methylamino)tricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one

登记号

• PubChem SID: 164241212
• PubChem CID: 16396249

理论计算性质

• Acid pKa: 17.079948
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.4275546
• LogD (pH = 7.4): 4.3867893
• Log P: 6.638743
• 摩尔折射率: 159.0689 cm^3
• 极化性: 60.798912 Å^3
• 极化表面积: 68.82 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