uspto-grants-1980_11 · 10.6084/m9.figshare.5104873.v1 · US04234578
查看![3-Acetoxymethyl-7beta-[2-(5-tert.-butoxycarbonylaminomethyl-2-thienyl)-acetylamino]-3-cephem-4-carboxylic acid tert.-butyl ester 分子结构式](/api/mol/70596567/svg/360x280.svg)
HCID70596567
3-Acetoxymethyl-7beta-[2-(5-tert.-butoxycarbonylaminomethyl-2-thienyl)-acetylamino]-3-cephem-4-carboxylic acid tert.-butyl ester
tert-butyl (6R,7R)-3-(acetyloxymethyl)-7-[[2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
C26H35N3O8S2581.7 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](NC(=O)Cc3ccc(CNC(=O)OC(C)(C)C)s3)[C@H]2SC1
- InChIKey
- YLPAFTIYAIBCDH-DENIHFKCSA-N
- 分子式
- C26H35N3O8S2
- 平均分子量
- 581.7 g/mol
- 单同位素质量
- 581.18655743
COMPUTED
结构计算性质
- XLogP
- 1.4
- 极性表面积
- 194 Ų
- 氢键供体
- 2
- 氢键受体
- 10
- 可旋转键
- 13
- 重原子
- 39
- 形式电荷
- 0
- 复杂度
- 1,030
ALIASES
名称与别名
SCHEMBL11492790YLPAFTIYAIBCDH-DENIHFKCSA-N3-acetoxymethyl-7beta-[2-(5-tert.-butoxycarbonylaminomethyl-2-thienyl)-acetylamino]-3-cephem-4-carboxylic acid tert.-butyl ester
REACTIONS
相关反应