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

• ChemBase编号: 209730
• 分子式: C32H47N3O6
• 平均质量: 569.73208
• 单一同位素质量: 569.34648624
• SMILES: [C@@]12(C(=C/C(=N\OCC(=O)NC(C(=O)NC(C(=O)O)CCCC)C)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)C(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(O)C#C)C)C)C
• InChI: InChI=1S/C32H47N3O6/c1-6-8-9-26(29(38)39)34-28(37)20(3)33-27(36)19-41-35-22-12-15-30(4)21(18-22)10-11-23-24(30)13-16-31(5)25(23)14-17-32(31,40)7-2/h2,18,20,23-26,40H,6,8-17,19H2,1,3-5H3,(H,33,36)(H,34,37)(H,38,39)/b35-22-/t20?,23-,24+,25+,26?,30+,31+,32-/m1/s1
• InChIKey: FUVDYCXBYAAAMB-BAPJXEBNSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-({[(1S,2R,5Z,10R,11S,14S,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]propanamido}hexanoic acid
• IUPAC传统名: 2-{2-[2-({[(1S,2R,5Z,10R,11S,14S,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]propanamido}hexanoic acid

登记号

• PubChem SID: 164265640
• PubChem CID: 16402924

理论计算性质

• Acid pKa: 3.9298465
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 1.9889429
• LogD (pH = 7.4): 0.44644278
• Log P: 3.1879668
• 摩尔折射率: 154.609 cm^3
• 极化性: 60.419888 Å^3
• 极化表面积: 137.32 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

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