Cas no 95761-91-4 (5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,7-[[(2-amino-4-thiazolyl)acetyl]amino]-3-[[[1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl]thio]methyl]-8-oxo-,1-[[(cyclohexyloxy)carbonyl]oxy]ethyl ester, (6R,7R)-)

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,7-[[(2-amino-4-thiazolyl)acetyl]amino]-3-[[[1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl]thio]methyl]-8-oxo-,1-[[(cyclohexyloxy)carbonyl]oxy]ethyl ester, (6R,7R)- structure
95761-91-4 structure
Product Name:5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,7-[[(2-amino-4-thiazolyl)acetyl]amino]-3-[[[1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl]thio]methyl]-8-oxo-,1-[[(cyclohexyloxy)carbonyl]oxy]ethyl ester, (6R,7R)-
CAS No:95761-91-4
MF:C27H37N9O7S3
MW:695.833781003952
CID:808976

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,7-[[(2-amino-4-thiazolyl)acetyl]amino]-3-[[[1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl]thio]methyl]-8-oxo-,1-[[(cyclohexyloxy)carbonyl]oxy]ethyl ester, (6R,7R)- Chemical and Physical Properties

Names and Identifiers

    • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,7-[[(2-amino-4-thiazolyl)acetyl]amino]-3-[[[1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl]thio]methyl]-8-oxo-,1-[[(cyclohexyloxy)carbonyl]oxy]ethyl ester, (6R,7R)-
    • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,7-[[(2-amino-4-thiazolyl)acetyl]amino]-3-...
    • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,7-[[(2-amino-4-thiazolyl)acetyl]amino]-3-[[[1-[2-(dimethylamino)ethyl]-1
    • cefotiam hexetil
    • Inchi： InChI=1S/C27H37N9O7S3/c1-15(42-27(40)43-18-7-5-4-6-8-18)41-24(39)21-16(13-46-26-31-32-33-35(26)10-9-34(2)3)12-44-23-20(22(38)36(21)23)30-19(37)11-17-14-45-25(28)29-17/h14-15,18,20,23H,4-13H2,1-3H3,(H2,28,29)(H,30,37)/t15?,20-,23-/m1/s1
    • InChI Key： VVFDMWZLBPUKTD-ZKRNHDOASA-N
    • SMILES： CC(OC(OC1CCCCC1)=O)OC(C2=C(CSC3=NN=NN3CCN(C)C)CS[C@@H]4[C@H](NC(CC5=CSC(N5)=N)=O)C(N24)=O)=O

Computed Properties

  • Exact Mass: 695.19800
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 16
  • Heavy Atom Count: 46
  • Rotatable Bond Count: 17

Experimental Properties

  • Density: 1.63±0.1 g/cm3 (20 oC 760 Torr),
  • Solubility: Insuluble (5.8E-4 g/L) (25 oC),
  • PSA: 280.05000
  • LogP: 2.34560

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,7-[[(2-amino-4-thiazolyl)acetyl]amino]-3-[[[1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl]thio]methyl]-8-oxo-,1-[[(cyclohexyloxy)carbonyl]oxy]ethyl ester, (6R,7R)- Related Literature

95761-91-4 (5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,7-[[(2-amino-4-thiazolyl)acetyl]amino]-3-[[[1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl]thio]methyl]-8-oxo-,1-[[(cyclohexyloxy)carbonyl]oxy]ethyl ester, (6R,7R)-) Related Products

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