4-[(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)methyl]cyclohexane-1-carboxylic acid

• ChemBase编号: 198889
• 分子式: C27H31NO6
• 平均质量: 465.53814
• 单一同位素质量: 465.21513772
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)NCC1CC[C@@H](C(=O)O)CC1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C27H31NO6/c1-15-18(10-11-25(29)28-14-16-6-8-17(9-7-16)26(30)31)27(32)34-23-13-24-21(12-20(15)23)19-4-2-3-5-22(19)33-24/h12-13,16-17H,2-11,14H2,1H3,(H,28,29)(H,30,31)/t16?,17-
• InChIKey: XPTZETHJLVURLN-FITNRVMRSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(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)methyl]cyclohexane-1-carboxylic acid
• IUPAC传统名: 4-[(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)methyl]cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164254799
• PubChem CID: 1803067

理论计算性质

• Acid pKa: 4.4166093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0601354
• LogD (pH = 7.4): 1.3012753
• Log P: 4.1764326
• 摩尔折射率: 126.1137 cm^3
• 极化性: 49.65336 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 6
• 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