(2S)-4-methyl-2-(3-{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}propanamido)pentanoic acid

• ChemBase编号: 199825
• 分子式: C25H29NO6
• 平均质量: 439.50086
• 单一同位素质量: 439.19948765
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)C
• InChI: InChI=1S/C25H29NO6/c1-13(2)10-19(24(28)29)26-23(27)9-8-15-14(3)17-11-18-16-6-4-5-7-20(16)31-22(18)12-21(17)32-25(15)30/h11-13,19H,4-10H2,1-3H3,(H,26,27)(H,28,29)/t19-/m0/s1
• InChIKey: MCSJIJZKLQXAGC-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-2-(3-{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}propanamido)pentanoic acid
• IUPAC传统名: (2S)-4-methyl-2-(3-{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}propanamido)pentanoic acid

登记号

• PubChem SID: 164255735
• PubChem CID: 1756351

理论计算性质

• Acid pKa: 3.590348
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.235564
• LogD (pH = 7.4): 0.7938686
• Log P: 4.1402626
• 摩尔折射率: 118.3809 cm^3
• 极化性: 46.700443 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