3-hydroxy-2-[2-({[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]propanoic acid

• ChemBase编号: 208827
• 分子式: C24H36N2O6
• 平均质量: 448.55244
• 单一同位素质量: 448.25733688
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NC(C(=O)O)CO)CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@H]1O)C)C
• Canonical SMILES: OCC(C(=O)O)NC(=O)CON=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2O)C)C
• InChI: InChI=1S/C24H36N2O6/c1-23-9-7-15(26-32-13-21(29)25-19(12-27)22(30)31)11-14(23)3-4-16-17-5-6-20(28)24(17,2)10-8-18(16)23/h11,16-20,27-28H,3-10,12-13H2,1-2H3,(H,25,29)(H,30,31)/t16-,17-,18-,19?,20+,23-,24-/m0/s1
• InChIKey: DZPROHKVTKFBQP-AGCMPTKWSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-2-[2-({[(1S,2R,10R,11S,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]propanoic acid
• IUPAC传统名: 3-hydroxy-2-[2-({[(1S,2R,10R,11S,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]propanoic acid

登记号

• PubChem SID: 164264737
• PubChem CID: 71753211

理论计算性质

• Acid pKa: 3.1541407
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.43164837
• LogD (pH = 7.4): -1.7517505
• Log P: 0.8175857
• 摩尔折射率: 117.6595 cm^3
• 极化性: 46.226734 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