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

• ChemBase编号: 193692
• 分子式: C26H37NO7
• 平均质量: 475.57448
• 单一同位素质量: 475.25700253
• SMILES: [C@@]12(C(=CC(=O)CC2)CCC2C1CC[C@]1(C2CCC1OC(=O)CCC(=O)NC(C(=O)O)CO)C)C
• Canonical SMILES: OCC(C(=O)O)NC(=O)CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C26H37NO7/c1-25-11-9-16(29)13-15(25)3-4-17-18-5-6-21(26(18,2)12-10-19(17)25)34-23(31)8-7-22(30)27-20(14-28)24(32)33/h13,17-21,28H,3-12,14H2,1-2H3,(H,27,30)(H,32,33)/t17?,18?,19?,20?,21?,25-,26-/m0/s1
• InChIKey: WTEHIYJRQNEEGH-XCYADFCOSA-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)-3-hydroxypropanoic 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)-3-hydroxypropanoic acid

登记号

• PubChem SID: 164249602
• PubChem CID: 16398163

理论计算性质

• Acid pKa: 3.279116
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.15467656
• LogD (pH = 7.4): -1.3824599
• Log P: 2.0479825
• 摩尔折射率: 123.3157 cm^3
• 极化性: 48.7204 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