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Ertapenem Impurity 17 DiHCl

CAT: 1596-AR-E10314-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-E10314-01Size:10 Units
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CAS Number
444057-64-1
Molecular Formula
C24H26N4O6S2. 2HCl
Molecular Weight
530.61 2*36.46
API Name
Ertapenem

Chemical Information

3-[[(2S,4S)-4-[[(3S,5S)-5-[(3-Carboxyphenyl)carbamoyl]pyrrolidin-3-yl]disulfanyl]pyrrolidine-2-carbonyl]amino]benzoic acid
CAS Number444057-64-1
PubChem CID71750016
IUPAC Name3-[[(2S,4S)-4-[[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]disulfanyl]pyrrolidine-2-carbonyl]amino]benzoic acid
Molecular FormulaC24H26N4O6S2
Molecular Weight530.6
XLogP-3.2
Topological Polar Surface Area207
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Heavy Atom Count36
Formal Charge0
Complexity766
SMILES
C1[C@@H](CN[C@@H]1C(=O)NC2=CC=CC(=C2)C(=O)O)SS[C@H]3C[C@H](NC3)C(=O)NC4=CC=CC(=C4)C(=O)O
InChI
InChI=1S/C24H26N4O6S2/c29-21(27-15-5-1-3-13(7-15)23(31)32)19-9-17(11-25-19)35-36-18-10-20(26-12-18)22(30)28-16-6-2-4-14(8-16)24(33)34/h1-8,17-20,25-26H,9-12H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)/t17-,18-,19-,20-/m0/s1
InChIKey
OUYXUDFSSQPGIH-MUGJNUQGSA-N
Chemical Structure
2D Structure
2D structure of 3-[[(2S,4S)-4-[[(3S,5S)-5-[(3-Carboxyphenyl)carbamoyl]pyrrolidin-3-yl]disulfanyl]pyrrolidine-2-carbonyl]amino]benzoic acid
CAS: 444057-64-1
CID: 71750016
Formula: C24H26N4O6S2
MW: 530.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight530.6
XLogP3-3.2
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Exact Mass530.12937691
Monoisotopic Mass530.12937691
Topological Polar Surface Area207 Ų
Heavy Atom Count36
Formal Charge0
Complexity766
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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