(2S)-3-methyl-2-(3-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}propanamido)butanoic acid

• ChemBase编号: 220059
• 分子式: C23H29NO6
• 平均质量: 415.47946
• 单一同位素质量: 415.19948765
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)CCc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C23H29NO6/c1-12(2)20(21(26)27)24-19(25)7-6-15-13(3)16-10-14-8-9-23(4,5)30-17(14)11-18(16)29-22(15)28/h10-12,20H,6-9H2,1-5H3,(H,24,25)(H,26,27)/t20-/m0/s1
• InChIKey: FQEIWCBOVPHNND-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-(3-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}propanamido)butanoic acid
• IUPAC传统名: (2S)-3-methyl-2-(3-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}propanamido)butanoic acid

登记号

• PubChem SID: 164275969
• PubChem CID: 17571915

理论计算性质

• Acid pKa: 3.5920608
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5190394
• LogD (pH = 7.4): 0.07629993
• Log P: 3.4221141
• 摩尔折射率: 110.7789 cm^3
• 极化性: 43.108913 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 6
• 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