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Benzylpenicillin Impurity 50

CAT: 1299-RM-B052550-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-B052550-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
30034-13-0
Synonyms
4-methoxybenzyl (2S,4S,5R,6R) -3,3-dimethyl-7-oxo-6- (2-phenylacetamido) -4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4-oxide
Molecular Formula
C24H26N2O6S
Molecular Weight
470.54
Target Alternative Name
Benzylpenicillin
Product Name Synonym
4-methoxybenzyl (2S,4S,5R,6R) -3,3-dimethyl-7-oxo-6- (2-phenylacetamido) -4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4-oxide

Chemical Information

Penicillin-G 4-methoxybenzyl ester sulfoxide
CAS Number30034-13-0
PubChem CID11102742
IUPAC Name(4-methoxyphenyl)methyl (2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
Molecular FormulaC24H26N2O6S
Molecular Weight470.5
XLogP1.4
Topological Polar Surface Area121
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count33
Formal Charge0
Complexity788
SMILES
CC1([C@@H](N2[C@H]([S@]1=O)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)OCC4=CC=C(C=C4)OC)C
InChI
InChI=1S/C24H26N2O6S/c1-24(2)20(23(29)32-14-16-9-11-17(31-3)12-10-16)26-21(28)19(22(26)33(24)30)25-18(27)13-15-7-5-4-6-8-15/h4-12,19-20,22H,13-14H2,1-3H3,(H,25,27)/t19-,20+,22-,33-/m1/s1
InChIKey
HSSBYPUKMZQQKS-HTRINZPASA-N
Chemical Structure
2D Structure
2D structure of Penicillin-G 4-methoxybenzyl ester sulfoxide
CAS: 30034-13-0
CID: 11102742
Formula: C24H26N2O6S
MW: 470.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight470.5
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass470.15115773
Monoisotopic Mass470.15115773
Topological Polar Surface Area121 Ų
Heavy Atom Count33
Formal Charge0
Complexity788
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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