(2S)-3-methyl-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)butanoic acid

• ChemBase编号: 200733
• 分子式: C23H25NO6
• 平均质量: 411.4477
• 单一同位素质量: 411.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C23H25NO6/c1-11(2)21(22(26)27)24-20(25)9-15-12(3)14-8-16-13-6-4-5-7-17(13)29-19(16)10-18(14)30-23(15)28/h8,10-11,21H,4-7,9H2,1-3H3,(H,24,25)(H,26,27)/t21-/m0/s1
• InChIKey: XYFLNKSXHSXHMO-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-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)butanoic acid
• IUPAC传统名: (2S)-3-methyl-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)butanoic acid

登记号

• PubChem SID: 164256643
• PubChem CID: 1805400

理论计算性质

• Acid pKa: 3.4827197
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3207928
• LogD (pH = 7.4): -0.05139661
• Log P: 3.3290792
• 摩尔折射率: 109.1019 cm^3
• 极化性: 43.025867 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 5
• 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