6-(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)hexanoic acid

• ChemBase编号: 199680
• 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)NCCCCCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCCCCCC(=O)O
• InChI: InChI=1S/C25H29NO6/c1-15-16(10-11-23(27)26-12-6-2-3-9-24(28)29)25(30)32-21-14-22-19(13-18(15)21)17-7-4-5-8-20(17)31-22/h13-14H,2-12H2,1H3,(H,26,27)(H,28,29)
• InChIKey: SRIIMPSKAXAAQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(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)hexanoic acid
• IUPAC传统名: 6-(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)hexanoic acid

登记号

• PubChem SID: 164255590
• PubChem CID: 1804355

理论计算性质

• Acid pKa: 4.4718714
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6665199
• LogD (pH = 7.4): 0.9006064
• Log P: 3.7321997
• 摩尔折射率: 118.8698 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: 9
• 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