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

• ChemBase编号: 211718
• 分子式: C23H26N2O7
• 平均质量: 442.46174
• 单一同位素质量: 442.17400118
• SMILES: c12c(cc(=O)c(cc2)NCC(=O)O)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NCC(=O)O)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C23H26N2O7/c1-12(26)25-16-7-5-13-9-19(30-2)22(31-3)23(32-4)21(13)14-6-8-17(24-11-20(28)29)18(27)10-15(14)16/h6,8-10,16H,5,7,11H2,1-4H3,(H,24,27)(H,25,26)(H,28,29)/t16-/m0/s1
• InChIKey: VKVVDPPQTRCHHN-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(10S)-10-acetamido-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-14-yl]amino}acetic acid
• IUPAC传统名: {[(10S)-10-acetamido-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-14-yl]amino}acetic acid

登记号

• PubChem SID: 164267628
• PubChem CID: 10003468

理论计算性质

• Acid pKa: 3.5795395
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.3182732
• LogD (pH = 7.4): -2.7362776
• Log P: 0.622544
• 摩尔折射率: 119.1411 cm^3
• 极化性: 44.558025 Å^3
• 极化表面积: 123.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds