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

• ChemBase编号: 193373
• 分子式: C27H38N2O6
• 平均质量: 486.60042
• 单一同位素质量: 486.27298695
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)O)C(O)C)/CC2)CCC2C1CC[C@]1(C2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: C#C[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=C/C(=N/OCC(=O)NC(C(=O)O)C(O)C)/CC[C@]12C
• InChI: InChI=1S/C27H38N2O6/c1-5-27(34)13-10-21-19-7-6-17-14-18(8-11-25(17,3)20(19)9-12-26(21,27)4)29-35-15-22(31)28-23(16(2)30)24(32)33/h1,14,16,19-21,23,30,34H,6-13,15H2,2-4H3,(H,28,31)(H,32,33)/t16?,19?,20?,21?,23?,25-,26-,27+/m0/s1
• InChIKey: ZPIRFHWAOIDNJC-LQXQETRHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[(2R,14S,15S)-14-ethynyl-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-hydroxybutanoic acid
• IUPAC传统名: 2-[2-({[(2R,14S,15S)-14-ethynyl-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-hydroxybutanoic acid

登记号

• PubChem SID: 164249283
• PubChem CID: 16398075

理论计算性质

• Acid pKa: 3.1903124
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.22137667
• LogD (pH = 7.4): -1.1588547
• Log P: 1.4612582
• 摩尔折射率: 129.5481 cm^3
• 极化性: 50.638756 Å^3
• 极化表面积: 128.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

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