CAS 54639-48-4

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Also known as: 54639-48-4, Ghyh, (6r,7r)-3-hydroxy-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid diphenyl methyl ester, 7-phenyl acetamido-3-hydroxy-3-cephem-4-carboxylic acid diphenylmethyl ester, Benzhydryl (6r,7r)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate, (6r,7r)-benzhydryl 3-hydroxy-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate

Molecular Formula

C₂₈H₂₄N₂O₅S

Molecular Weight

500.6 g/mol

InChI Key

HJINVAQLVZRFTL-YIXXDRMTSA-N

1 2D Structure

CAS 54639-48-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzhydryl (6R,7R)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2.1.2 InChI

InChI=1S/C28H24N2O5S/c31-21-17-36-27-23(29-22(32)16-18-10-4-1-5-11-18)26(33)30(27)24(21)28(34)35-25(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,23,25,27,31H,16-17H2,(H,29,32)/t23-,27-/m1/s1

2.1.3 InChI Key

HJINVAQLVZRFTL-YIXXDRMTSA-N

2.1.4 Canonical SMILES

C1C(=C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5)O

2.1.5 Isomeric SMILES

C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 54639-48-4

2. Ghyh

3. (6r,7r)-3-hydroxy-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid Diphenyl Methyl Ester

4. 7-phenyl Acetamido-3-hydroxy-3-cephem-4-carboxylic Acid Diphenylmethyl Ester

5. Benzhydryl (6r,7r)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

6. (6r,7r)-benzhydryl 3-hydroxy-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate

7. 3(6r,7r)-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Ac

8. Benzhydryl (6r,7r)-3-hydroxy-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

9. Ec 611-177-4

10. Schembl9698012

11. Dtxsid40716259

12. Bcp12087

13. Mfcd00191259

14. Zinc21991808

15. Akos015888296

16. Ac-7595

17. As-11706

18. Cs-0368226

19. 639p484

20. A830278

21. Benzhydryl 7beta-phenylacetamido-3-hydroxy-ceph-3-em-4-carboxylate

22. Benzhydryl 7beta-[(phenylacetyl)amino]-3-hydroxy-3-cephem-4-carboxylate

23. 3-hydroxy-7beta-(phenylacetylamino)cepham-3-ene-4-carboxylic Acid Diphenylmethyl Ester

24. 3-hydroxy-7beta-phenylacetylamino-3-cephem-4-carboxylic Acid Diphenylmethyl Ester

25. (6r,7r)-benzhydryl3-hydroxy-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

26. 6r,7r)-3-hydroxy-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid Diphenyl Methyl Ester

27. Benzhydryl(6r,7r)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

28. Diphenylmethyl (6r,7r)-3-hydroxy-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2.3 Create Date

2011-12-26

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₂₄N₂O₅S
Molecular Weight	500.6 g/mol
XLogP3	4.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	500.14059304 g/mol
Monoisotopic Mass	500.14059304 g/mol
Topological Polar Surface Area	121 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	840
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1