perchloric acid [(1S,2R,3R,4S,5R,6S,8R,9R,13S,16S,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate

• ChemBase编号: 205749
• 分子式: C36H49ClN2O14
• 平均质量: 769.23226
• 单一同位素质量: 768.28723194
• SMILES: [C@@]12([C@@]3([C@@H]4[C@H]([C@@]56C1N(C[C@](C5[C@@H]2OC)(COC(=O)c1c(N2C(=O)CCC2=O)cccc1)CC[C@@H]6OC)CC)C[C@@H]([C@@H]4OC)[C@H](C3)OC)O)O.[Cl](=O)(=O)(=O)O
• Canonical SMILES: O[Cl](=O)(=O)=O.CO[C@H]1C2[C@]3(CC[C@@H]([C@@]42C([C@]1(O)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2OC)OC)N(C3)CC)OC)COC(=O)c1ccccc1N1C(=O)CCC1=O
• InChI: InChI=1S/C36H48N2O10.ClHO4/c1-6-37-17-33(18-48-31(41)19-9-7-8-10-22(19)38-25(39)11-12-26(38)40)14-13-24(45-3)35-21-15-20-23(44-2)16-34(42,27(21)28(20)46-4)36(43,32(35)37)30(47-5)29(33)35;2-1(3,4)5/h7-10,20-21,23-24,27-30,32,42-43H,6,11-18H2,1-5H3;(H,2,3,4,5)/t20-,21-,23+,24+,27?,28+,29?,30+,32?,33+,34-,35+,36+;/m1./s1
• InChIKey: KKLUSIUQFUVGKU-NDPACIAISA-N

名称和登记号

名称

• IUPAC标准名: perchloric acid [(1S,2R,3R,4S,5R,6S,8R,9R,13S,16S,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate
• IUPAC传统名: perchloric acid [(1S,2R,3R,4S,5R,6S,8R,9R,13S,16S,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate

登记号

• PubChem SID: 164261659
• PubChem CID: 52993987

理论计算性质

• Acid pKa: 12.219126
• 质子受体: 10
• 质子供体: 2
• LogD (pH = 5.5): -3.4425087
• LogD (pH = 7.4): -2.2760792
• Log P: -0.024793137
• 摩尔折射率: 171.0347 cm^3
• 极化性: 68.13264 Å^3
• 极化表面积: 144.3 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

• 成盐信息: HClO4
• 分类: Rare Genuine Natural Compounds