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: 186722
• 分子式: C26H38N2O5
• 平均质量: 458.59032
• 单一同位素质量: 458.27807233
• SMILES: [C@@]12(C(=CC(=NOCC(=O)N3C(C(=O)O)CCC3)CC2)CCC2C1CC[C@]1(C2CCC1O)C)C
• Canonical SMILES: OC(=O)C1CCCN1C(=O)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2O)C)C
• InChI: InChI=1S/C26H38N2O5/c1-25-11-9-17(27-33-15-23(30)28-13-3-4-21(28)24(31)32)14-16(25)5-6-18-19-7-8-22(29)26(19,2)12-10-20(18)25/h14,18-22,29H,3-13,15H2,1-2H3,(H,31,32)/t18?,19?,20?,21?,22?,25-,26-/m0/s1
• InChIKey: QEYAEUZKMOAMQZ-PGFDTMBTSA-N

名称和登记号

名称

• IUPAC标准名: 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: 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: 164242632
• PubChem CID: 71753105

理论计算性质

• Acid pKa: 3.2956092
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0689915
• LogD (pH = 7.4): -0.37462944
• Log P: 2.2538688
• 摩尔折射率: 123.8049 cm^3
• 极化性: 48.524555 Å^3
• 极化表面积: 99.43 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