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: 209040
• 分子式: C24H36N2O5
• 平均质量: 432.55304
• 单一同位素质量: 432.26242226
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NC(C(=O)O)C)CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@H]1O)C)C
• Canonical SMILES: O=C(NC(C(=O)O)C)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/C24H36N2O5/c1-14(22(29)30)25-21(28)13-31-26-16-8-10-23(2)15(12-16)4-5-17-18-6-7-20(27)24(18,3)11-9-19(17)23/h12,14,17-20,27H,4-11,13H2,1-3H3,(H,25,28)(H,29,30)/t14?,17-,18-,19-,20+,23-,24-/m0/s1
• InChIKey: GVRNGYWCMOCWFQ-ZHHYSMAVSA-N

名称和登记号

名称

• IUPAC标准名: 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: 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: 164264950
• PubChem CID: 71753218

理论计算性质

• Acid pKa: 3.2746985
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.76048607
• LogD (pH = 7.4): -0.6599472
• Log P: 1.9518186
• 摩尔折射率: 116.1158 cm^3
• 极化性: 45.573845 Å^3
• 极化表面积: 108.22 Å^2
• 可自由旋转的化学键: 5
• 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