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

• ChemBase编号: 183232
• 分子式: C30H34N2O6
• 平均质量: 518.60076
• 单一同位素质量: 518.24168682
• SMILES: c12c(cc(=O)c(cc2)NCCc2c(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)NCCc1ccccc1OC
• InChI: InChI=1S/C30H34N2O6/c1-18(33)32-23-12-10-20-16-27(36-3)29(37-4)30(38-5)28(20)21-11-13-24(25(34)17-22(21)23)31-15-14-19-8-6-7-9-26(19)35-2/h6-9,11,13,16-17,23H,10,12,14-15H2,1-5H3,(H,31,34)(H,32,33)/t23-/m0/s1
• InChIKey: JSGBMGVCNQEHNT-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-3,4,5-trimethoxy-14-{[2-(2-methoxyphenyl)ethyl]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-(2-methoxyphenyl)ethyl]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: 164239142
• PubChem CID: 6569979

理论计算性质

• Acid pKa: 15.07726
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.9905124
• LogD (pH = 7.4): 2.9999027
• Log P: 3.0000236
• 摩尔折射率: 148.8873 cm^3
• 极化性: 56.010574 Å^3
• 极化表面积: 95.12 Å^2
• 可自由旋转的化学键: 9
• 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