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

• ChemBase编号: 219523
• 分子式: C24H31NO7
• 平均质量: 445.50544
• 单一同位素质量: 445.21005234
• SMILES: c1(c2c(oc(=O)c1CC(=O)N[C@H](C(=O)O)[C@@H](CC)C)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C)C
• InChI: InChI=1S/C24H31NO7/c1-7-12(2)20(22(27)28)25-18(26)10-15-13(3)19-17(30-6)11-16-14(21(19)31-23(15)29)8-9-24(4,5)32-16/h11-12,20H,7-10H2,1-6H3,(H,25,26)(H,27,28)/t12-,20+/m1/s1
• InChIKey: QQTUUZPXDXTEBZ-ODXCJYRJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275433
• PubChem CID: 16409425

理论计算性质

• Acid pKa: 3.302574
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0840249
• LogD (pH = 7.4): -0.16111287
• Log P: 3.264443
• 摩尔折射率: 117.2421 cm^3
• 极化性: 45.6524 Å^3
• 极化表面积: 111.16 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: Derivatives & analogs of Natural Compounds