(2S,3S)-3-methyl-2-{2-[2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]acetamido}pentanoic acid

• ChemBase编号: 211683
• 分子式: C25H32N2O8
• 平均质量: 488.53018
• 单一同位素质量: 488.21586599
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCC(=O)N[C@H](C(=O)O)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)CNC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)C
• InChI: InChI=1S/C25H32N2O8/c1-6-13(2)22(24(31)32)27-18(28)11-26-19(29)12-33-17-10-16-15(7-8-25(4,5)35-16)23-21(17)14(3)9-20(30)34-23/h9-10,13,22H,6-8,11-12H2,1-5H3,(H,26,29)(H,27,28)(H,31,32)/t13-,22-/m0/s1
• InChIKey: XIVFAQOUGWNBFA-XMHCIUCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-3-methyl-2-{2-[2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]acetamido}pentanoic acid
• IUPAC传统名: (2S,3S)-3-methyl-2-{2-[2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]acetamido}pentanoic acid

登记号

• PubChem SID: 164267593
• PubChem CID: 16404009

理论计算性质

• Acid pKa: 3.6721058
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.291513
• LogD (pH = 7.4): -1.1992376
• Log P: 2.1172655
• 摩尔折射率: 125.5067 cm^3
• 极化性: 48.757908 Å^3
• 极化表面积: 140.26 Å^2
• 可自由旋转的化学键: 9
• 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