(2S)-2-(3-{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}propanamido)-3-phenylpropanoic acid

• ChemBase编号: 198673
• 分子式: C29H29NO6
• 平均质量: 487.54366
• 单一同位素质量: 487.19948765
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)Cc1ccccc1)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C29H29NO6/c1-16-19(12-13-25(31)30-23(28(32)33)14-18-8-4-3-5-9-18)29(34)36-26-17(2)27-22(15-21(16)26)20-10-6-7-11-24(20)35-27/h3-5,8-9,15,23H,6-7,10-14H2,1-2H3,(H,30,31)(H,32,33)/t23-/m0/s1
• InChIKey: LPGNBCUFMMMJOE-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(3-{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}propanamido)-3-phenylpropanoic acid
• IUPAC传统名: (2S)-2-(3-{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}propanamido)-3-phenylpropanoic acid

登记号

• PubChem SID: 164254583
• PubChem CID: 1753157

理论计算性质

• Acid pKa: 3.5722222
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1337402
• LogD (pH = 7.4): 1.7033623
• Log P: 5.0559
• 摩尔折射率: 134.3675 cm^3
• 极化性: 52.524265 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds