uspto-grants-1987_10 · 10.6084/m9.figshare.5104873.v1 · US04698337
查看![7-[2-(2-formamidothiazol-4-yl)-2-(2-chloroethoxyimino)acetamido]-3-(1-allyl-1H-tetrazol-5-yl)thiomethyl-3-cephem-4-carboxylic acid 分子结构式](/api/mol/131715322/svg/360x280.svg)
HCID131715322
7-[2-(2-formamidothiazol-4-yl)-2-(2-chloroethoxyimino)acetamido]-3-(1-allyl-1H-tetrazol-5-yl)thiomethyl-3-cephem-4-carboxylic acid
(6R)-7-[[2-(2-chloroethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
C20H20ClN9O6S3614.1 g/mol
IDENTITY
结构与身份
- 标准SMILES
- C=CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCCCl)c3csc(NC=O)n3)[C@H]2SC1
- InChIKey
- HYLLWLWZAUFVRT-LRHAYUFXSA-N
- 分子式
- C20H20ClN9O6S3
- 平均分子量
- 614.1 g/mol
- 单同位素质量
- 613.0387206
COMPUTED
结构计算性质
- XLogP
- 1.2
- 极性表面积
- 273 Ų
- 氢键供体
- 3
- 氢键受体
- 14
- 可旋转键
- 13
- 重原子
- 39
- 形式电荷
- 0
- 复杂度
- 1,050
ALIASES
名称与别名
HYLLWLWZAUFVRT-LRHAYUFXSA-N7-[2-(2-formamidothiazol-4-yl)-2-(2-chloroethoxyimino)acetamido]-3-(1-allyl-1H-tetrazol-5-yl)thiomethyl-3-cephem-4-carboxylic acid
REACTIONS
参与反应
uspto-grants-1987_10 · 10.6084/m9.figshare.5104873.v1 · US04698337
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