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Ertapenem Disodium

CAT: 1596-AR-E01782-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-E01782-01Size:10 Units
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CAS Number
153832-38-3
Synonyms
(4R,5S,6S) -3- (((3S,5S) -5- ((3-carboxyphenyl) carbamoyl) pyrrolidin-3-yl) thio) -6- ((R) -1-hydroxyethyl) -4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, disodium salt
Molecular Formula
C22H23N3O7S. 2 Na
Molecular Weight
473.50 2 22.99
API Name
Ertapenem

Chemical Information

Ertapenem disodium
CAS Number153832-38-3
PubChem CID150611
IUPAC Namedisodium;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
Molecular FormulaC22H23N3Na2O7S
Molecular Weight519.5
Topological Polar Surface Area187
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count35
Formal Charge0
Complexity882
SMILES
C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)NC4=CC=CC(=C4)C(=O)[O-])C(=O)[O-])[C@@H](C)O.[Na+].[Na+]
InChI
InChI=1S/C22H25N3O7S.2Na/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30;;/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32);;/q;2*+1/p-2/t9-,10-,13+,14+,15-,16-;;/m1../s1
InChIKey
KMVRATCHVMUJHM-SHZCTIMHSA-L
Chemical Structure
2D Structure
2D structure of Ertapenem disodium
CAS: 153832-38-3
CID: 150611
Formula: C22H23N3Na2O7S
MW: 519.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight519.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass519.10520982
Monoisotopic Mass519.10520982
Topological Polar Surface Area187 Ų
Heavy Atom Count35
Formal Charge0
Complexity882
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes