2-(4-{[(1S,2R,10R,11S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)-3-hydroxybutanoic acid

• ChemBase编号: 209334
• 分子式: C27H39NO7
• 平均质量: 489.60106
• 单一同位素质量: 489.27265259
• SMILES: [C@@]12(C(=CC(=O)CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CCC1OC(=O)CCC(=O)NC(C(=O)O)C(O)C)C)C
• Canonical SMILES: O=C(NC(C(=O)O)C(O)C)CCC(=O)OC1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C27H39NO7/c1-15(29)24(25(33)34)28-22(31)8-9-23(32)35-21-7-6-19-18-5-4-16-14-17(30)10-12-26(16,2)20(18)11-13-27(19,21)3/h14-15,18-21,24,29H,4-13H2,1-3H3,(H,28,31)(H,33,34)/t15?,18-,19-,20-,21?,24?,26-,27-/m0/s1
• InChIKey: PFYUSWKCIDXZRV-NALTWYDGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(1S,2R,10R,11S,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)-3-hydroxybutanoic acid
• IUPAC传统名: 2-(4-{[(1S,2R,10R,11S,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)-3-hydroxybutanoic acid

登记号

• PubChem SID: 164265244
• PubChem CID: 16402723

理论计算性质

• Acid pKa: 3.373546
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.35170293
• LogD (pH = 7.4): -0.9448963
• Log P: 2.4645574
• 摩尔折射率: 127.7345 cm^3
• 极化性: 50.552254 Å^3
• 极化表面积: 130.0 Å^2
• 可自由旋转的化学键: 8
• 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