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2D Structure
Also known as: 4-methoxybenzyl 3-chloromethyl-7-(2-phenylacetamido)-3-cephem-4-carboxylate, Mfcd00191253, Schembl9097187, Dtxsid00869417, 4-methoxybenzyl 3-(chloromethyl)-7-(2-phenylacetamido)-3-cephem-4-carboxylate, Act03151
Molecular Formula
C24H23ClN2O5S
Molecular Weight
487.0  g/mol
InChI Key
KFCMZNUGNLCSJQ-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(4-methoxyphenyl)methyl 3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
2.1.2 InChI
InChI=1S/C24H23ClN2O5S/c1-31-18-9-7-16(8-10-18)13-32-24(30)21-17(12-25)14-33-23-20(22(29)27(21)23)26-19(28)11-15-5-3-2-4-6-15/h2-10,20,23H,11-14H2,1H3,(H,26,28)
2.1.3 InChI Key
KFCMZNUGNLCSJQ-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC1=CC=C(C=C1)COC(=O)C2=C(CSC3N2C(=O)C3NC(=O)CC4=CC=CC=C4)CCl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 4-methoxybenzyl 3-chloromethyl-7-(2-phenylacetamido)-3-cephem-4-carboxylate

2. Mfcd00191253

3. Schembl9097187

4. Dtxsid00869417

5. 4-methoxybenzyl 3-(chloromethyl)-7-(2-phenylacetamido)-3-cephem-4-carboxylate

6. Act03151

7. Bcp31228

8. Akos015964643

9. Ac-7598

10. Ls-15044

11. Sy059948

12. Db-040515

13. Ft-0602613

14. 7-phenglacetamido-3-chloromethyl-3-cephem-4-carboxylic Acid P-methoxybenzyl Ester

15. (4-methoxyphenyl)methyl 3-(chloromethyl)-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

16. 3-(chloromethyl)-7-(phenylacetylamino)-8-oxo-1-aza-5-thiabicyclo[4.2.0]octa-2-ene-2-carboxylic Acid 4-methoxybenzyl Ester

17. 4-methoxybenzyl 3-(chloromethyl)-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 487.0 g/mol
Molecular Formula C24H23ClN2O5S
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass486.1016207 g/mol
Monoisotopic Mass486.1016207 g/mol
Topological Polar Surface Area110 Ų
Heavy Atom Count33
Formal Charge0
Complexity777
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1