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

• ChemBase编号: 185528
• 分子式: C29H32N2O6
• 平均质量: 504.57418
• 单一同位素质量: 504.22603675
• SMILES: c12c(cc(=O)c(cc2)NCc2c(OC)cccc2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c(OC)cc2c(c1OC)c1ccc(c(=O)cc1[C@H](CC2)NC(=O)C)NCc1ccccc1OC
• InChI: InChI=1S/C29H32N2O6/c1-17(32)31-22-12-10-18-14-26(35-3)28(36-4)29(37-5)27(18)20-11-13-23(24(33)15-21(20)22)30-16-19-8-6-7-9-25(19)34-2/h6-9,11,13-15,22H,10,12,16H2,1-5H3,(H,30,33)(H,31,32)/t22-/m0/s1
• InChIKey: WOXQHJBXQYVIJQ-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-3,4,5-trimethoxy-14-{[(2-methoxyphenyl)methyl]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-methoxyphenyl)methyl]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: 164241438
• PubChem CID: 6575159

理论计算性质

• Acid pKa: 14.971215
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.7107635
• LogD (pH = 7.4): 2.711355
• Log P: 2.7113626
• 摩尔折射率: 144.1323 cm^3
• 极化性: 54.243637 Å^3
• 极化表面积: 95.12 Å^2
• 可自由旋转的化学键: 8
• 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