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

• ChemBase编号: 199683
• 分子式: C31H47N3O6
• 平均质量: 557.72138
• 单一同位素质量: 557.34648624
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC(=NOCC(=O)NC(C(=O)NC(C(=O)O)CCC)C)CC4)CC3)C)CC2)CCC1C(=O)C)C
• Canonical SMILES: CCCC(C(=O)O)NC(=O)C(NC(=O)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2C(=O)C)C)C)C
• InChI: InChI=1S/C31H47N3O6/c1-6-7-26(29(38)39)33-28(37)18(2)32-27(36)17-40-34-21-12-14-30(4)20(16-21)8-9-22-24-11-10-23(19(3)35)31(24,5)15-13-25(22)30/h16,18,22-26H,6-15,17H2,1-5H3,(H,32,36)(H,33,37)(H,38,39)/t18?,22?,23?,24?,25?,26?,30-,31+/m0/s1
• InChIKey: YXZHQKCPKUEXRO-CVPDPMAESA-N

名称和登记号

名称

• IUPAC标准名: 2-{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]propanamido}pentanoic acid
• IUPAC传统名: 2-{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]propanamido}pentanoic acid

登记号

• PubChem SID: 164255593
• PubChem CID: 24747370

理论计算性质

• Acid pKa: 3.923106
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.1039665
• LogD (pH = 7.4): 0.60225713
• Log P: 3.3004582
• 摩尔折射率: 150.8137 cm^3
• 极化性: 59.130833 Å^3
• 极化表面积: 134.16 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

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