(2S)-2-(2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)-3-methylbutanoic acid

• ChemBase编号: 198945
• 分子式: C24H27NO6
• 平均质量: 425.47428
• 单一同位素质量: 425.18383759
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)C(C)C)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C24H27NO6/c1-11(2)20(23(27)28)25-19(26)10-16-12(3)15-9-17-14-7-5-6-8-18(14)30-22(17)13(4)21(15)31-24(16)29/h9,11,20H,5-8,10H2,1-4H3,(H,25,26)(H,27,28)/t20-/m0/s1
• InChIKey: ZVSFTACDUBMBQQ-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(2-{2,7-dimethyl-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)-3-methylbutanoic acid
• IUPAC传统名: (2S)-2-(2-{2,7-dimethyl-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)-3-methylbutanoic acid

登记号

• PubChem SID: 164254855
• PubChem CID: 1803310

理论计算性质

• Acid pKa: 3.4967396
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8476868
• LogD (pH = 7.4): 0.46614262
• Log P: 3.8425004
• 摩尔折射率: 114.1431 cm^3
• 极化性: 44.7885 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