(2S)-2-[2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetamido]-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 218778
• 分子式: C25H31NO7S
• 平均质量: 489.58114
• 单一同位素质量: 489.18212334
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)N[C@H](C(=O)O)CCSC)OC(CC1)(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C25H31NO7S/c1-25(2)10-8-16-18(33-25)12-19(31-13-20(27)26-17(23(28)29)9-11-34-3)21-14-6-4-5-7-15(14)24(30)32-22(16)21/h12,17H,4-11,13H2,1-3H3,(H,26,27)(H,28,29)/t17-/m0/s1
• InChIKey: HEJBMCAIRBCXHU-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetamido]-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: (2S)-2-[2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetamido]-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164274688
• PubChem CID: 16408726

理论计算性质

• Acid pKa: 3.0856066
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.97891635
• LogD (pH = 7.4): -0.100629024
• Log P: 3.3628752
• 摩尔折射率: 127.9522 cm^3
• 极化性: 49.83299 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