3-[(1R,2R,5R,7R,11S,14R,15S)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-en-14-yl]-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase编号: 304840
• 分子式: C26H37NO3
• 平均质量: 411.57688
• 单一同位素质量: 411.27734405
• SMILES: C1[C@H](C([C@H]2[C@](C1)([C@@H]1C(=CC2)[C@@]2([C@@](CC1)([C@@H](CC2)C1=CC(=O)NC1=O)C)C)C)(C)C)O
• Canonical SMILES: O=C1NC(=O)C(=C1)[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C
• InChI: InChI=1S/C26H37NO3/c1-23(2)19-7-6-18-17(24(19,3)11-10-20(23)28)9-13-25(4)16(8-12-26(18,25)5)15-14-21(29)27-22(15)30/h6,14,16-17,19-20,28H,7-13H2,1-5H3,(H,27,29,30)/t16-,17-,19-,20+,24+,25-,26+/m0/s1
• InChIKey: HBDJSKMXFZVHGN-NWGDQWASSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,2R,5R,7R,11S,14R,15S)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-14-yl]-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC传统名: 3-[(1R,2R,5R,7R,11S,14R,15S)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-14-yl]-1H-pyrrole-2,5-dione
• 别名: BBP01151

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7658052
• LogD (pH = 7.4): 3.7652314
• Log P: 3.7658126
• 摩尔折射率: 118.5634 cm^3
• 极化性: 46.38816 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 10.268207

分子性质

理化性质

• 外观: Powder