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

• ChemBase编号: 187467
• 分子式: C28H43N3O6
• 平均质量: 517.65752
• 单一同位素质量: 517.31518611
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NCC(=O)NC(C(=O)O)C(C)C)CC2)CCC2C1CC[C@]1(C2CC[C@H]1O)C)C
• Canonical SMILES: O=C(NCC(=O)NC(C(=O)O)C(C)C)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@H]2O)C)C
• InChI: InChI=1S/C28H43N3O6/c1-16(2)25(26(35)36)30-23(33)14-29-24(34)15-37-31-18-9-11-27(3)17(13-18)5-6-19-20-7-8-22(32)28(20,4)12-10-21(19)27/h13,16,19-22,25,32H,5-12,14-15H2,1-4H3,(H,29,34)(H,30,33)(H,35,36)/t19?,20?,21?,22-,25?,27+,28+/m1/s1
• InChIKey: UIDVJMXFGYZPGV-IYESEEDYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-({[(2R,14R,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]acetamido}-3-methylbutanoic acid
• IUPAC传统名: 2-{2-[2-({[(2R,14R,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]acetamido}-3-methylbutanoic acid

登记号

• PubChem SID: 164243377
• PubChem CID: 71753112

理论计算性质

• Acid pKa: 3.8141308
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.59089845
• LogD (pH = 7.4): -0.8617873
• Log P: 1.8437415
• 摩尔折射率: 137.9149 cm^3
• 极化性: 54.16929 Å^3
• 极化表面积: 137.32 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 & Diastereomers
• 分类: Derivatives & analogs of Natural Compounds