2-[2-({[(1S,2R,5E,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-methylpentanoic acid

• ChemBase编号: 208486
• 分子式: C28H44N2O5
• 平均质量: 488.65936
• 单一同位素质量: 488.32502252
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)O)C(CC)C)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(O)C)C)C
• Canonical SMILES: CCC(C(C(=O)O)NC(=O)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)C
• InChI: InChI=1S/C28H44N2O5/c1-6-17(2)24(25(32)33)29-23(31)16-35-30-19-9-12-26(3)18(15-19)7-8-20-21(26)10-13-27(4)22(20)11-14-28(27,5)34/h15,17,20-22,24,34H,6-14,16H2,1-5H3,(H,29,31)(H,32,33)/b30-19+/t17?,20-,21+,22+,24?,26+,27+,28+/m1/s1
• InChIKey: JARURQXAEQZTKR-WRCKAKOZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[(1S,2R,5E,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-methylpentanoic acid
• IUPAC传统名: 2-[2-({[(1S,2R,5E,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-methylpentanoic acid

登记号

• PubChem SID: 164264396
• PubChem CID: 16402271

理论计算性质

• Acid pKa: 4.0005074
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.6040106
• LogD (pH = 7.4): 1.0465406
• Log P: 3.7494688
• 摩尔折射率: 134.3506 cm^3
• 极化性: 52.918793 Å^3
• 极化表面积: 108.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

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