(10S)-14-(butylamino)-10-{[(2-hydroxyphenyl)methyl](methyl)amino}-3,4,5-trimethoxytricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one

• ChemBase编号: 188972
• 分子式: C31H38N2O5
• 平均质量: 518.64382
• 单一同位素质量: 518.27807233
• SMILES: c12c(cc(=O)c(cc2)NCCCC)[C@@H](N(Cc2c(O)cccc2)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: CCCCNc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)N(Cc1ccccc1O)C
• InChI: InChI=1S/C31H38N2O5/c1-6-7-16-32-24-14-13-22-23(18-27(24)35)25(33(2)19-21-10-8-9-11-26(21)34)15-12-20-17-28(36-3)30(37-4)31(38-5)29(20)22/h8-11,13-14,17-18,25,34H,6-7,12,15-16,19H2,1-5H3,(H,32,35)/t25-/m0/s1
• InChIKey: XRBZZHNXVCAUGZ-VWLOTQADSA-N

名称和登记号

名称

• IUPAC标准名: (10S)-14-(butylamino)-10-{[(2-hydroxyphenyl)methyl](methyl)amino}-3,4,5-trimethoxytricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one
• IUPAC传统名: (10S)-14-(butylamino)-10-{[(2-hydroxyphenyl)methyl](methyl)amino}-3,4,5-trimethoxytricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one

登记号

• PubChem SID: 164244882
• PubChem CID: 6348285

理论计算性质

• Acid pKa: 9.477801
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.7114645
• LogD (pH = 7.4): 3.3099933
• Log P: 4.0354404
• 摩尔折射率: 154.1491 cm^3
• 极化性: 58.093372 Å^3
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Rare Derivatives of Natural Compounds