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Penethamate

CAT: 1299-RM-P362000-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P362000-02Size:25 mg
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CAS Number
3689-73-4
Synonyms
2- (diethylamino) ethyl (2S,5R,6R) -3,3-dimethyl-7-oxo-6- (2-phenylacetamido) -4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
Molecular Formula
C22H31N3O4S
Molecular Weight
433.57
Target Alternative Name
Penethamate
Product Name Synonym
2- (diethylamino) ethyl (2S,5R,6R) -3,3-dimethyl-7-oxo-6- (2-phenylacetamido) -4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

Chemical Information

Benzylpenicillin beta-diethylaminoethyl ester
CAS Number3689-73-4
PubChem CID71797
IUPAC Name2-(diethylamino)ethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
Molecular FormulaC22H31N3O4S
Molecular Weight433.6
XLogP2.9
Topological Polar Surface Area104
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count30
Formal Charge0
Complexity646
SMILES
CCN(CC)CCOC(=O)[C@H]1C(S[C@H]2N1C(=O)[C@H]2NC(=O)CC3=CC=CC=C3)(C)C
InChI
InChI=1S/C22H31N3O4S/c1-5-24(6-2)12-13-29-21(28)18-22(3,4)30-20-17(19(27)25(18)20)23-16(26)14-15-10-8-7-9-11-15/h7-11,17-18,20H,5-6,12-14H2,1-4H3,(H,23,26)/t17-,18+,20-/m1/s1
InChIKey
AFKRZUUZFWTBCC-WSTZPKSXSA-N
Chemical Structure
2D Structure
2D structure of Benzylpenicillin beta-diethylaminoethyl ester
CAS: 3689-73-4
CID: 71797
Formula: C22H31N3O4S
MW: 433.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight433.6
XLogP32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass433.20352765
Monoisotopic Mass433.20352765
Topological Polar Surface Area104 Ų
Heavy Atom Count30
Formal Charge0
Complexity646
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-125868-01Penethamate (hydriodide)
T206114-01Penethamate hydriodide
AR-P01379-01Penethacillin Hydroiodide (Penethamate Hydroiodide)

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