{2-[(1S,2S,5S,10R,11S,14R,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)-5-{[2-(trimethylazaniumyl)acetyl]oxy}tetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl]-2-oxoethyl}trimethylazanium dibromide

• ChemBase编号: 186391
• 分子式: C33H54Br2N2O6
• 平均质量: 734.59966
• 单一同位素质量: 732.23486146
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)C(C2)C(=O)C[N+](C)(C)C)(CC[C@@H]2[C@@]3(C(C[C@@H](OC(=O)C[N+](C)(C)C)CC3)CC[C@@H]12)C)C)O.[Br-].[Br-]
• Canonical SMILES: O=C1OCC(=C1)[C@H]1C(C[C@]2([C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CC[C@@H](C2)OC(=O)C[N+](C)(C)C)O)C(=O)C[N+](C)(C)C.[Br-].[Br-]
• InChI: InChI=1S/C33H54N2O6.2BrH/c1-31-13-11-23(41-29(38)19-35(6,7)8)16-22(31)9-10-26-25(31)12-14-32(2)30(21-15-28(37)40-20-21)24(17-33(26,32)39)27(36)18-34(3,4)5;;/h15,22-26,30,39H,9-14,16-20H2,1-8H3;2*1H/q+2;;/p-2/t22?,23-,24?,25-,26+,30-,31-,32+,33-;;/m0../s1
• InChIKey: WEJJPJNBQGLMGQ-NHLXLDLRSA-L

名称和登记号

名称

• IUPAC标准名: {2-[(1S,2S,5S,10R,11S,14R,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)-5-{[2-(trimethylazaniumyl)acetyl]oxy}tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-13-yl]-2-oxoethyl}trimethylazanium dibromide
• IUPAC传统名: {2-[(1S,2S,5S,10R,11S,14R,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)-5-{[2-(trimethylammonio)acetyl]oxy}tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-13-yl]-2-oxoethyl}trimethylazanium dibromide

登记号

• PubChem SID: 164242301
• PubChem CID: 52993461

理论计算性质

• Acid pKa: 7.051097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.440374
• LogD (pH = 7.4): -4.9410167
• Log P: -5.4808264
• 摩尔折射率: 181.2683 cm^3
• 极化性: 62.78831 Å^3
• 极化表面积: 89.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: 2 Br-
• 分类: Derivatives & analogs of Natural Compounds