4-hydroxy-1-[2-({[(2R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 185928
• 分子式: C26H38N2O6
• 平均质量: 474.58972
• 单一同位素质量: 474.27298695
• SMILES: N1(C(C(=O)O)CC(C1)O)C(=O)CON=C1C=C2[C@@](C3C(C4[C@](CC3)(C(CC4)O)C)CC2)(CC1)C
• Canonical SMILES: OC1CC(N(C1)C(=O)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2O)C)C)C(=O)O
• InChI: InChI=1S/C26H38N2O6/c1-25-9-7-16(27-34-14-23(31)28-13-17(29)12-21(28)24(32)33)11-15(25)3-4-18-19-5-6-22(30)26(19,2)10-8-20(18)25/h11,17-22,29-30H,3-10,12-14H2,1-2H3,(H,32,33)/t17?,18?,19?,20?,21?,22?,25-,26-/m0/s1
• InChIKey: YTQVCBMLJUWKIU-PIGWZBLTSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-[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)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-[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)acetyl]pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164241838
• PubChem CID: 71753101

理论计算性质

• Acid pKa: 3.2049692
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.18123242
• LogD (pH = 7.4): -1.5571283
• Log P: 1.0487245
• 摩尔折射率: 125.1228 cm^3
• 极化性: 49.175156 Å^3
• 极化表面积: 119.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

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