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

• ChemBase编号: 207984
• 分子式: C29H44N2O7
• 平均质量: 532.66886
• 单一同位素质量: 532.31485176
• SMILES: [C@]12([C@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=C/C(=N\OCC(=O)NCC(C(C(=O)O)O)(C)C)/CC3)CC1)C)CC2)(C(=O)C)O)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(O)C(=O)C)C)C
• InChI: InChI=1S/C29H44N2O7/c1-17(32)29(37)13-10-22-20-7-6-18-14-19(8-11-27(18,4)21(20)9-12-28(22,29)5)31-38-15-23(33)30-16-26(2,3)24(34)25(35)36/h14,20-22,24,34,37H,6-13,15-16H2,1-5H3,(H,30,33)(H,35,36)/b31-19-/t20-,21+,22+,24?,27+,28+,29+/m1/s1
• InChIKey: MTALBLONEOGVGP-PVPYUQNTSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263894
• PubChem CID: 16402017

理论计算性质

• Acid pKa: 3.3000226
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 0.83695817
• LogD (pH = 7.4): -0.61950314
• Log P: 2.023879
• 摩尔折射率: 140.9597 cm^3
• 极化性: 55.503647 Å^3
• 极化表面积: 145.52 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

• 分类: Derivatives & analogs of Natural Compounds