3-(2,2-dimethyloxan-4-yl)-3-[2-({[(2R,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: 191522
• 分子式: C31H48N2O6
• 平均质量: 544.72262
• 单一同位素质量: 544.35123727
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(CC(=O)O)C3CC(OCC3)(C)C)/CC2)CCC2C1CC[C@]1(C2CCC1O)C)C
• Canonical SMILES: O=C(NC(C1CCOC(C1)(C)C)CC(=O)O)CO/N=C/1\CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2O)C)C
• InChI: InChI=1S/C31H48N2O6/c1-29(2)17-19(11-14-38-29)25(16-28(36)37)32-27(35)18-39-33-21-9-12-30(3)20(15-21)5-6-22-23-7-8-26(34)31(23,4)13-10-24(22)30/h15,19,22-26,34H,5-14,16-18H2,1-4H3,(H,32,35)(H,36,37)/t19?,22?,23?,24?,25?,26?,30-,31-/m0/s1
• InChIKey: NPOPXVKWJITPDM-CLQCIDHYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-dimethyloxan-4-yl)-3-[2-({[(2R,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: 3-(2,2-dimethyloxan-4-yl)-3-[2-({[(2R,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: 164247432
• PubChem CID: 16397674

理论计算性质

• Acid pKa: 4.293338
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.2069595
• LogD (pH = 7.4): 0.50068355
• Log P: 3.1543875
• 摩尔折射率: 148.342 cm^3
• 极化性: 58.41976 Å^3
• 极化表面积: 117.45 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