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Penicillin Impurity 2

CAT: 1596-AR-P30640-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-P30640-02Size:25 Units
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CAS Number
1978372-79-0
Molecular Formula
C16H24N4O6S2
Molecular Weight
432.51
API Name
Penicillin

Chemical Information

Penicillin Impurity 2
CAS Number1978372-79-0
PubChem CID172866385
IUPAC Name(2S,5R,6R)-6-[[(2R)-2-amino-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular FormulaC16H24N4O6S2
Molecular Weight432.5
XLogP-4.7
Topological Polar Surface Area213
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity745
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)N[C@H]2[C@@H]3N(C2=O)[C@H](C(S3)(C)C)C(=O)O)N)C(=O)O)C
InChI
InChI=1S/C16H24N4O6S2/c1-15(2)7(13(23)24)19-10(27-15)5(17)9(21)18-6-11(22)20-8(14(25)26)16(3,4)28-12(6)20/h5-8,10,12,19H,17H2,1-4H3,(H,18,21)(H,23,24)(H,25,26)/t5-,6-,7+,8+,10-,12-/m1/s1
InChIKey
DEMSVHZGZWJURR-AWIFNRJOSA-N
Chemical Structure
2D Structure
2D structure of Penicillin Impurity 2
CAS: 1978372-79-0
CID: 172866385
Formula: C16H24N4O6S2
MW: 432.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight432.5
XLogP3-4.7
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass432.11372685
Monoisotopic Mass432.11372685
Topological Polar Surface Area213 Ų
Heavy Atom Count28
Formal Charge0
Complexity745
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