3-(2,2-dimethyloxan-4-yl)-3-[2-({[(2R,14R,15S)-14-ethynyl-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: 190455
• 分子式: C33H48N2O6
• 平均质量: 568.74402
• 单一同位素质量: 568.35123727
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(CC(=O)O)C3CC(OCC3)(C)C)/CC2)CCC2C1CC[C@]1(C2CC[C@]1(C#C)O)C)C
• Canonical SMILES: C#C[C@]1(O)CCC2[C@]1(C)CCC1C2CCC2=C/C(=N/OCC(=O)NC(C3CCOC(C3)(C)C)CC(=O)O)/CC[C@]12C
• InChI: InChI=1S/C33H48N2O6/c1-6-33(39)15-11-26-24-8-7-22-17-23(9-13-31(22,4)25(24)10-14-32(26,33)5)35-41-20-28(36)34-27(18-29(37)38)21-12-16-40-30(2,3)19-21/h1,17,21,24-27,39H,7-16,18-20H2,2-5H3,(H,34,36)(H,37,38)/t21?,24?,25?,26?,27?,31-,32-,33-/m0/s1
• InChIKey: QDZHOVYHXGERTQ-OUEAKWAUSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-dimethyloxan-4-yl)-3-[2-({[(2R,14R,15S)-14-ethynyl-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,14R,15S)-14-ethynyl-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: 164246365
• PubChem CID: 16397529

理论计算性质

• Acid pKa: 4.2800093
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.3595881
• LogD (pH = 7.4): 0.65252006
• Log P: 3.3266928
• 摩尔折射率: 155.8118 cm^3
• 极化性: 61.00238 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 & Diastereomers
• 分类: Rare Derivatives of Natural Compounds