(1S,2R,5R,10R,11S,13S,14R,15S)-5-(acetyloxy)-14-acetamido-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-13-yl (4S)-5-acetamido-4-methylpentanoate

• ChemBase编号: 210708
• 分子式: C31H48N2O6
• 平均质量: 544.72262
• 单一同位素质量: 544.35123727
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@H](OC(=O)C)CC4)C)CC2)C[C@@H]([C@@H]1NC(=O)C)OC(=O)CC[C@@H](CNC(=O)C)C)C
• Canonical SMILES: C[C@@H](CCC(=O)O[C@H]1C[C@@H]2[C@]([C@H]1NC(=O)C)(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@H](C2)OC(=O)C)CNC(=O)C
• InChI: InChI=1S/C31H48N2O6/c1-18(17-32-19(2)34)7-10-28(37)39-27-16-26-24-9-8-22-15-23(38-21(4)36)11-13-30(22,5)25(24)12-14-31(26,6)29(27)33-20(3)35/h8,18,23-27,29H,7,9-17H2,1-6H3,(H,32,34)(H,33,35)/t18-,23+,24+,25-,26-,27-,29-,30-,31-/m0/s1
• InChIKey: HEYJVVQXQATVDL-LEWCBQOOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5R,10R,11S,13S,14R,15S)-5-(acetyloxy)-14-acetamido-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-13-yl (4S)-5-acetamido-4-methylpentanoate
• IUPAC传统名: (1S,2R,5R,10R,11S,13S,14R,15S)-5-(acetyloxy)-14-acetamido-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-13-yl (4S)-5-acetamido-4-methylpentanoate

登记号

• PubChem SID: 164266618
• PubChem CID: 16403446

理论计算性质

• Acid pKa: 15.350961
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.547418
• LogD (pH = 7.4): 2.5474215
• Log P: 2.5474215
• 摩尔折射率: 147.5775 cm^3
• 极化性: 58.640324 Å^3
• 极化表面积: 110.8 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

• 分类: Derivatives & analogs of Natural Compounds