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-(1H-indol-3-yl)propanoic acid

• ChemBase编号: 186544
• 分子式: C34H42N2O6
• 平均质量: 574.70708
• 单一同位素质量: 574.30428707
• SMILES: [C@@]12(C(=CC(=O)CC2)CCC2C1CC[C@]1(C2CCC1OC(=O)CCC(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2)C)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C34H42N2O6/c1-33-15-13-22(37)18-21(33)7-8-24-25-9-10-29(34(25,2)16-14-26(24)33)42-31(39)12-11-30(38)36-28(32(40)41)17-20-19-35-27-6-4-3-5-23(20)27/h3-6,18-19,24-26,28-29,35H,7-17H2,1-2H3,(H,36,38)(H,40,41)/t24?,25?,26?,28?,29?,33-,34-/m0/s1
• InChIKey: MISRCEKKHJVMIX-RMDKDBFUSA-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-(1H-indol-3-yl)propanoic 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-(1H-indol-3-yl)propanoic acid

登记号

• PubChem SID: 164242454
• PubChem CID: 16396609

理论计算性质

• Acid pKa: 3.7442217
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.093898
• LogD (pH = 7.4): 1.5628673
• Log P: 4.849981
• 摩尔折射率: 157.4775 cm^3
• 极化性: 62.81117 Å^3
• 极化表面积: 125.56 Å^2
• 可自由旋转的化学键: 9
• 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