2-hydroxy-4-[2-({[(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3,3-dimethylbutanoic acid

• ChemBase编号: 209705
• 分子式: C28H44N2O6
• 平均质量: 504.65876
• 单一同位素质量: 504.31993714
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCC(C(C(=O)O)O)(C)C)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(O)C)C)C
• Canonical SMILES: O=C(NCC(C(C(=O)O)O)(C)C)CO/N=C/1\CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C28H44N2O6/c1-25(2,23(32)24(33)34)16-29-22(31)15-36-30-18-8-11-26(3)17(14-18)6-7-19-20(26)9-12-27(4)21(19)10-13-28(27,5)35/h14,19-21,23,32,35H,6-13,15-16H2,1-5H3,(H,29,31)(H,33,34)/t19-,20+,21+,23?,26+,27+,28+/m1/s1
• InChIKey: AFJXYTWZLFQIML-NIALZEPTSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-[2-({[(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3,3-dimethylbutanoic acid
• IUPAC传统名: 2-hydroxy-4-[2-({[(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3,3-dimethylbutanoic acid

登记号

• PubChem SID: 164265615
• PubChem CID: 16402909

理论计算性质

• Acid pKa: 3.856413
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 1.0837152
• LogD (pH = 7.4): -0.37479737
• Log P: 2.3082983
• 摩尔折射率: 135.9224 cm^3
• 极化性: 53.561565 Å^3
• 极化表面积: 128.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

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