N-[1-(4-{[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-phenoxyphenyl)ethyl]acetamide formic acid tritetracontakis(methane) octaamine pentadecahydrate dihydrochloride

• ChemBase编号: 105986
• 分子式: C66H257Cl2N9O24
• 平均质量: 1632.69868
• 单一同位素质量: 1630.85435551
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.N.N.N.N.N.N.N.N.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.Cl.Cl.CC(NC(=O)C)c1ccc(OC2CC(O)C(O)C(CO)O2)c(Oc2ccccc2)c1.OC=O
• Canonical SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.N.N.N.N.N.N.N.N.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.Cl.Cl.OCC1OC(CC(C1O)O)Oc1ccc(cc1Oc1ccccc1)C(NC(=O)C)C.OC=O.C.C.C.C.C.C.C.C.C.C.C.C.C.C
• InChI: InChI=1S/C22H27NO7.CH2O2.43CH4.2ClH.8H3N.15H2O/c1-13(23-14(2)25)15-8-9-18(19(10-15)28-16-6-4-3-5-7-16)29-21-11-17(26)22(27)20(12-24)30-21;2-1-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3-10,13,17,20-22,24,26-27H,11-12H2,1-2H3,(H,23,25);1H,(H,2,3);43*1H4;2*1H;8*1H3;15*1H2
• InChIKey: ARNOCQCQWLXLRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-{[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-phenoxyphenyl)ethyl]acetamide formic acid tritetracontakis(methane) octaamine pentadecahydrate dihydrochloride
• IUPAC传统名: N-[1-(4-{[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-phenoxyphenyl)ethyl]acetamide tritetracontakis(flavan) formic acid octaamine pentadecahydrate dihydrochloride
• 别名: VANCOMYCIN HYDROCHLORIDE

登记号

• CAS号: 123409-00-7
• PubChem SID: 162087269
• PubChem CID: 44134997

理论计算性质

• LogD (pH = 5.5): 1.1637275
• LogD (pH = 7.4): 1.1637268
• Log P: 1.1637278
• 摩尔折射率: 107.2494 cm^3
• 极化性: 42.82453 Å^3
• 极化表面积: 117.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• Acid pKa: 13.059998
• 质子受体: 6
• 质子供体: 4

分子性质

安全信息

• 保存条件: 2-8°C, Store Under Nitrogen

详细说明

MP Biomedicals - 02195540

Potency approx. 1000 μg/mg
Inhibits bacterial mucopeptide biosynthesis.