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Benzylpenicillin Impurity 2

CAT: 1299-RM-B052528-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-B052528-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
18704-60-4
Synonyms
(2S,5R,6R) -6- ((2S,5R,6R) -3,3-dimethyl-7-oxo-6- (2-phenylacetamido) -4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamido) -3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular Formula
C24H28N4O6S2
Molecular Weight
532.63
Target Alternative Name
Benzylpenicillin
Product Name Synonym
(2S,5R,6R) -6- ((2S,5R,6R) -3,3-dimethyl-7-oxo-6- (2-phenylacetamido) -4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamido) -3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Chemical Information

Benzylpenicillin Impurity 2
CAS Number18704-60-4
PubChem CID177833554
IUPAC Name(2S,5R,6R)-6-[[(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular FormulaC24H28N4O6S2
Molecular Weight532.6
XLogP1.8
Topological Polar Surface Area187
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity1010
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)N[C@H]4[C@@H]5N(C4=O)[C@H](C(S5)(C)C)C(=O)O)C
InChI
InChI=1S/C24H28N4O6S2/c1-23(2)15(17(30)26-14-19(32)28-16(22(33)34)24(3,4)36-21(14)28)27-18(31)13(20(27)35-23)25-12(29)10-11-8-6-5-7-9-11/h5-9,13-16,20-21H,10H2,1-4H3,(H,25,29)(H,26,30)(H,33,34)/t13-,14-,15+,16+,20-,21-/m1/s1
InChIKey
HRHBWLFBIDHWGU-ROYVSREHSA-N
Chemical Structure
2D Structure
2D structure of Benzylpenicillin Impurity 2
CAS: 18704-60-4
CID: 177833554
Formula: C24H28N4O6S2
MW: 532.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight532.6
XLogP31.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass532.14502697
Monoisotopic Mass532.14502697
Topological Polar Surface Area187 Ų
Heavy Atom Count36
Formal Charge0
Complexity1010
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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