CAS 104146-10-3|4-Methoxybenzyl 3-chloromethyl-7-(2-phenyl-acetamido)-3-cephem-4-carboxylate|(4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oc...

General Information

Structure

Molecular Formula

C₂₄H₂₃ClN₂O₅S

Molecular Mass

486.96782

Exact Mass

486.10162053

Charge

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)/t20-,23-/m1/s1

InChIKey

KFCMZNUGNLCSJQ-NFBKMPQASA-N

Canonic Smiles

ClCC1=C(C(=O)OCc2ccc(cc2)OC)N2[C@H](SC1)[C@@H](C2=O)NC(=O)Cc1ccccc1

Isomeric Smiles

N12C(=C(CS[C@@H]1[C@@H](C2=O)NC(=O)Cc1ccccc1)CCl)C(=O)OCc1ccc(cc1)OC

Calculated Properties

JChem

Acid pKa

11.452807

H Acceptors

H Donor

LogD (pH = 5.5)

2.9628868

LogD (pH = 7.4)

2.962853

Log P

2.9628873

Molar Refractivity

126.6485

Polarizability

49.116013

Polar Surface Area

84.94

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

4-Methoxybenzyl 3-chloromethyl-7-(2-phenyl-acetamido)-3-cephem-4-carboxylate(6R,7R)-3-(Chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid (4-Methoxyphenyl)methyl Ester4-Methoxybenzyl 3-Chloromethyl-7-(2-phenylacetamido)-3-cephem-4-carboxylateGCLE(6R-trans)-7-Phenylacetamido-3-(chloromethyl)-3-cephem-4-carboxylic Acid p-Methoxybenzyl Ester

IUPAC Traditional name

(4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

IUPAC name

(4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Names and Identifiers

Registration numbers

PubChem SID

162033426

PubChem CID

10874591

CAS Number

104146-10-3