uspto-grants-1991_01 · 10.6084/m9.figshare.5104873.v1 · US04985555
查看![p-Nitrobenzyl 7-[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetamido]-3-mesyloxy-3-cephem-4-carboxylate 分子结构式](/api/mol/131716148/svg/360x280.svg)
HCID131716148
p-Nitrobenzyl 7-[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetamido]-3-mesyloxy-3-cephem-4-carboxylate
(4-nitrophenyl)methyl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
C21H21N7O10S3627.6 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CCON=C(C(=O)NC1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(OS(C)(=O)=O)CS[C@H]12)c1nsc(N)n1
- InChIKey
- MCHLQIPCUBVNGJ-JANGERMGSA-N
- 分子式
- C21H21N7O10S3
- 平均分子量
- 627.6 g/mol
- 单同位素质量
- 627.05120341
COMPUTED
结构计算性质
- XLogP
- 1.6
- 极性表面积
- 300 Ų
- 氢键供体
- 2
- 氢键受体
- 16
- 可旋转键
- 11
- 重原子
- 41
- 形式电荷
- 0
- 复杂度
- 1,230
ALIASES
名称与别名
MCHLQIPCUBVNGJ-JANGERMGSA-Np-nitrobenzyl 7-[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetamido]-3-mesyloxy-3-cephem-4-carboxylate
REACTIONS
