CAS 36923-21-4

1 2D Structure

CAS 36923-21-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C20H18N2O3S/c21-16-18(23)22-15(11-12-26-19(16)22)20(24)25-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11,16-17,19H,12,21H2/t16-,19-/m1/s1

2.1.3 InChI Key

NYYBPASOTOAXQW-VQIMIIECSA-N

2.1.4 Canonical SMILES

C1C=C(N2C(S1)C(C2=O)N)C(=O)OC(C3=CC=CC=C3)C4=CC=CC=C4

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 36923-21-4

2. Diphenylmethyl 7beta-amino-3-cephem-4-carboxylate

3. 7beta-amino-3-cephem-4-carboxylic Acid Diphenylmethyl Ester

4. Schembl10428924

5. Mfcd23701579

6. Zinc33983395

7. Akos016009411

8. Ds-5232

9. Cs-0156526

10. D5234

11. A823454

12. 7beta-amino-3-cephem-4-carboxylic Acid Benzhydryl Ester

13. 7beta-amino-ceph-3-em-4-carboxylic Acid Diphenylmethyl Ester

14. (6r,7r)-benzhydryl7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

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

16. (6r,7r)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid Benzhydryl Ester

17. (6r,7r)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]octa-2-ene-2-carboxylic Acid Diphenylmethyl Ester

18. 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid, 7-amino-8-oxo-,diphenylmethyl Ester, (6r,7r)-

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₁₈N₂O₃S
Molecular Weight	366.4 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	366.10381361 g/mol
Monoisotopic Mass	366.10381361 g/mol
Topological Polar Surface Area	97.9 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	564
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

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