2-(4-{[(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)pentanedioic acid

• ChemBase编号: 193564
• 分子式: C28H39NO8
• 平均质量: 517.61116
• 单一同位素质量: 517.26756721
• SMILES: [C@@]12(C(=CC(=O)CC2)CCC2C1CC[C@]1(C2CCC1OC(=O)CCC(=O)NC(C(=O)O)CCC(=O)O)C)C
• Canonical SMILES: O=C(NC(C(=O)O)CCC(=O)O)CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C28H39NO8/c1-27-13-11-17(30)15-16(27)3-4-18-19-5-7-22(28(19,2)14-12-20(18)27)37-25(34)10-8-23(31)29-21(26(35)36)6-9-24(32)33/h15,18-22H,3-14H2,1-2H3,(H,29,31)(H,32,33)(H,35,36)/t18?,19?,20?,21?,22?,27-,28-/m0/s1
• InChIKey: PUKMCTZYHAKDEA-WYVZDMFDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)pentanedioic acid
• IUPAC传统名: 2-(4-{[(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)pentanedioic acid

登记号

• PubChem SID: 164249474
• PubChem CID: 16398137

理论计算性质

• Acid pKa: 3.1895313
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.0363814
• LogD (pH = 7.4): -3.8846514
• Log P: 2.7417417
• 摩尔折射率: 132.5624 cm^3
• 极化性: 52.328255 Å^3
• 极化表面积: 147.07 Å^2
• 可自由旋转的化学键: 10
• 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