2-[2-({[(1S,2R,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]-3-methylbutanoic acid

• ChemBase编号: 209331
• 分子式: C28H42N2O6
• 平均质量: 502.64288
• 单一同位素质量: 502.30428707
• SMILES: [C@]12([C@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=NOCC(=O)NC(C(=O)O)C(C)C)CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: O=C(NC(C(=O)O)C(C)C)CON=C1CC[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/C28H42N2O6/c1-16(2)24(25(33)34)29-23(32)15-36-30-19-8-11-26(4)18(14-19)6-7-20-21(26)9-12-27(5)22(20)10-13-28(27,35)17(3)31/h14,16,20-22,24,35H,6-13,15H2,1-5H3,(H,29,32)(H,33,34)/t20-,21+,22+,24?,26+,27+,28+/m1/s1
• InChIKey: MAMQACNXCBNHTD-UZOYSNKUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[(1S,2R,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]-3-methylbutanoic acid
• IUPAC传统名: 2-[2-({[(1S,2R,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]-3-methylbutanoic acid

登记号

• PubChem SID: 164265241
• PubChem CID: 71753222

理论计算性质

• Acid pKa: 3.9501255
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.8448218
• LogD (pH = 7.4): 0.32520336
• Log P: 3.0191047
• 摩尔折射率: 134.7869 cm^3
• 极化性: 53.018852 Å^3
• 极化表面积: 125.29 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