2-[2-({[(2R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-hydroxy-3-phenylpropanoic acid

• ChemBase编号: 202045
• 分子式: C32H42N2O6
• 平均质量: 550.68568
• 单一同位素质量: 550.30428707
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC(=NOCC(=O)NC(C(=O)O)C(c5ccccc5)O)CC4)CC3)C)CC2)CCC1C(=O)C)C
• Canonical SMILES: O=C(NC(C(c1ccccc1)O)C(=O)O)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2C(=O)C)C)C
• InChI: InChI=1S/C32H42N2O6/c1-19(35)24-11-12-25-23-10-9-21-17-22(13-15-31(21,2)26(23)14-16-32(24,25)3)34-40-18-27(36)33-28(30(38)39)29(37)20-7-5-4-6-8-20/h4-8,17,23-26,28-29,37H,9-16,18H2,1-3H3,(H,33,36)(H,38,39)/t23?,24?,25?,26?,28?,29?,31-,32+/m0/s1
• InChIKey: QMTROCXDTJEAQE-HVBGJXORSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[(2R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-hydroxy-3-phenylpropanoic acid
• IUPAC传统名: 2-[2-({[(2R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-hydroxy-3-phenylpropanoic acid

登记号

• PubChem SID: 164257955
• PubChem CID: 71753177

理论计算性质

• Acid pKa: 3.2707124
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.2884502
• LogD (pH = 7.4): 0.8629416
• Log P: 3.4895873
• 摩尔折射率: 150.2178 cm^3
• 极化性: 58.90039 Å^3
• 极化表面积: 125.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Z/E Isomers
• 分类: Derivatives & analogs of Natural Compounds