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

• ChemBase编号: 220866
• 分子式: C29H44N2O6
• 平均质量: 516.66946
• 单一同位素质量: 516.31993714
• SMILES: C12(C(C3C(C4(C(=C/C(=N\OCC(=O)NCC(C(C(=O)O)O)(C)C)/CC4)CC3)C)CC2)CCC1C(=O)C)C
• Canonical SMILES: O=C(NCC(C(C(=O)O)O)(C)C)CO/N=C\1/CCC2(C(=C1)CCC1C2CCC2(C1CCC2C(=O)C)C)C
• InChI: InChI=1S/C29H44N2O6/c1-17(32)21-8-9-22-20-7-6-18-14-19(10-12-28(18,4)23(20)11-13-29(21,22)5)31-37-15-24(33)30-16-27(2,3)25(34)26(35)36/h14,20-23,25,34H,6-13,15-16H2,1-5H3,(H,30,33)(H,35,36)/b31-19-
• InChIKey: KYQOCZOBSFPCRB-DXJNIWACSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-({[(5Z)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-2-hydroxy-3,3-dimethylbutanoic acid
• IUPAC传统名: 4-[2-({[(5Z)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-2-hydroxy-3,3-dimethylbutanoic acid

登记号

• PubChem SID: 164276776
• PubChem CID: 42648685

理论计算性质

• Acid pKa: 3.3435159
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.5829662
• LogD (pH = 7.4): 0.12800923
• Log P: 2.7367222
• 摩尔折射率: 139.5597 cm^3
• 极化性: 54.854073 Å^3
• 极化表面积: 125.29 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

• 分类: Derivatives & analogs of Natural Compounds