4-[2-({[(2R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-phenylbutanoic acid

• ChemBase编号: 221192
• 分子式: C31H42N2O5
• 平均质量: 522.67558
• 单一同位素质量: 522.30937245
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NCC(CC(=O)O)c3ccccc3)CC2)CCC2C1CC[C@]1(C2CCC1O)C)C
• Canonical SMILES: OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=NOCC(=O)NCC(c3ccccc3)CC(=O)O)CC[C@]12C
• InChI: InChI=1S/C31H42N2O5/c1-30-14-12-23(17-22(30)8-9-24-25-10-11-27(34)31(25,2)15-13-26(24)30)33-38-19-28(35)32-18-21(16-29(36)37)20-6-4-3-5-7-20/h3-7,17,21,24-27,34H,8-16,18-19H2,1-2H3,(H,32,35)(H,36,37)/t21?,24?,25?,26?,27?,30-,31-/m0/s1
• InChIKey: KQGBJEZYOYEOPW-KHGAUUMUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[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-phenylbutanoic acid
• IUPAC传统名: 4-[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-phenylbutanoic acid

登记号

• PubChem SID: 164277102
• PubChem CID: 71753324

理论计算性质

• Acid pKa: 4.304158
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.8420744
• LogD (pH = 7.4): 1.1279558
• Log P: 3.7869632
• 摩尔折射率: 145.6429 cm^3
• 极化性: 56.975628 Å^3
• 极化表面积: 108.22 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