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Procaine penicillin G

CAT: 0063-90027229-500mgSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0063-90027229-500mgSize:500 mg
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CAS Number
6130-64-9
Molecular Formula
C16H18N2O4S1 · C13H20N2O2 · H2O
Molecular Weight
588.7 g/mol

Chemical Information

4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-((phenylacetyl)amino)-(2S,5R,6R)-, compd. with 2-(diethylamino)ethyl 4-aminobenzoate, hydrate (1:1:1)
CAS Number6130-64-9
PubChem CID22502
IUPAC Name2-(diethylamino)ethyl 4-aminobenzoate;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrate
Molecular FormulaC29H40N4O7S
Molecular Weight588.7
Topological Polar Surface Area169
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Heavy Atom Count41
Formal Charge0
Complexity752
SMILES
CCN(CC)CCOC(=O)C1=CC=C(C=C1)N.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C.O
InChI
InChI=1S/C16H18N2O4S.C13H20N2O2.H2O/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);5-8H,3-4,9-10,14H2,1-2H3;1H2/t11-,12+,14-;;/m1../s1
InChIKey
KZDCMKVLEYCGQX-UDPGNSCCSA-N
Chemical Structure
2D Structure
2D structure of 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-((phenylacetyl)amino)-(2S,5R,6R)-, compd. with 2-(diethylamino)ethyl 4-aminobenzoate, hydrate (1:1:1)
CAS: 6130-64-9
CID: 22502
Formula: C29H40N4O7S
MW: 588.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight588.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Exact Mass588.26177080
Monoisotopic Mass588.26177080
Topological Polar Surface Area169 Ų
Heavy Atom Count41
Formal Charge0
Complexity752
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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