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

• ChemBase编号: 220301
• 分子式: C23H29NO7S
• 平均质量: 463.54386
• 单一同位素质量: 463.16647327
• SMILES: c1(c2c(oc(=O)c1CC(=O)N[C@H](C(=O)O)CCSC)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C23H29NO7S/c1-12-14(10-18(25)24-15(21(26)27)7-9-32-5)22(28)30-20-13-6-8-23(2,3)31-16(13)11-17(29-4)19(12)20/h11,15H,6-10H2,1-5H3,(H,24,25)(H,26,27)/t15-/m0/s1
• InChIKey: BFJHTIRIBVUVCT-HNNXBMFYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276211
• PubChem CID: 17572123

理论计算性质

• Acid pKa: 3.2339637
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3384758
• LogD (pH = 7.4): -0.8554664
• Log P: 2.5838072
• 摩尔折射率: 120.7342 cm^3
• 极化性: 46.885475 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 8
• 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