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

• ChemBase编号: 214970
• 分子式: C28H30N2O5
• 平均质量: 474.5482
• 单一同位素质量: 474.21547207
• SMILES: c12c(cc(=O)c(Nc3c(C)cccc3)cc2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)Nc2ccccc2C)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C28H30N2O5/c1-16-8-6-7-9-21(16)30-23-13-11-19-20(15-24(23)32)22(29-17(2)31)12-10-18-14-25(33-3)27(34-4)28(35-5)26(18)19/h6-9,11,13-15,22H,10,12H2,1-5H3,(H,29,31)(H,30,32)/t22-/m0/s1
• InChIKey: RYYJUPGYBHLMQK-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-3,4,5-trimethoxy-14-[(2-methylphenyl)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-[(2-methylphenyl)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: 164270880
• PubChem CID: 16405629

理论计算性质

• Acid pKa: 15.237829
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.296883
• LogD (pH = 7.4): 3.2968845
• Log P: 3.2968845
• 摩尔折射率: 139.6561 cm^3
• 极化性: 51.64795 Å^3
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 6
• 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