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

• ChemBase编号: 199164
• 分子式: C30H40N2O6
• 平均质量: 524.6484
• 单一同位素质量: 524.28863701
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NC(C(=O)O)C(c3ccccc3)O)CC2)CCC2C1CC[C@]1(C2CCC1O)C)C
• Canonical SMILES: O=C(NC(C(c1ccccc1)O)C(=O)O)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2O)C)C
• InChI: InChI=1S/C30H40N2O6/c1-29-14-12-20(16-19(29)8-9-21-22-10-11-24(33)30(22,2)15-13-23(21)29)32-38-17-25(34)31-26(28(36)37)27(35)18-6-4-3-5-7-18/h3-7,16,21-24,26-27,33,35H,8-15,17H2,1-2H3,(H,31,34)(H,36,37)/t21?,22?,23?,24?,26?,27?,29-,30-/m0/s1
• InChIKey: CHCPHKIHFYDASB-WWLRELCTSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255074
• PubChem CID: 71753158

理论计算性质

• Acid pKa: 3.828532
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 1.5070686
• LogD (pH = 7.4): 0.07964367
• Log P: 2.7477434
• 摩尔折射率: 141.9423 cm^3
• 极化性: 55.76994 Å^3
• 极化表面积: 128.45 Å^2
• 可自由旋转的化学键: 7
• 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