(2S)-2-(2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 201292
• 分子式: C23H25NO6S
• 平均质量: 443.5127
• 单一同位素质量: 443.14025853
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C23H25NO6S/c1-12-14-9-16-13-5-3-4-6-18(13)29-20(16)11-19(14)30-23(28)15(12)10-21(25)24-17(22(26)27)7-8-31-2/h9,11,17H,3-8,10H2,1-2H3,(H,24,25)(H,26,27)/t17-/m0/s1
• InChIKey: ZIUUQUVOMKEGBZ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: (2S)-2-(2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164257202
• PubChem CID: 1759521

理论计算性质

• Acid pKa: 3.4724836
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0748969
• LogD (pH = 7.4): -0.29041037
• Log P: 3.0930123
• 摩尔折射率: 117.195 cm^3
• 极化性: 46.090385 Å^3
• 极化表面积: 105.84 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