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Isopenicillin n

  • Formula: C14H21N3O6S

  • Molecular weight: 359.40

  • Smiles: CC1(C(N2C(S1)C(C2=O)NC(=O)CCCC(C(=O)O)N)C(=O)O)C

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Isopenicillin n

Names
Structural Information
Physico-chemical Properties
ADME
Toxicity
Medical Chemistry
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Names

  • Mycotoxin name: Isopenicillin n

  • First synonym: Isopenicillin n

  • Synonyms: Isopenicillin N,Isopenicilline N,58678-43-6,6beta-[(5S)-5-amino-5-carboxypentanamido]-2,2-dimethylpenam-3alpha-carboxylic acid,(2S,5R,6R)-6-[(5S)-5-amino-5-carboxypentanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,IP1,Penicillin M,CHEBI:18165,DTXSID30331516,ZINC4096831,DB03550,C05557,(2S,5R,6R)-6-{[(5S)-5-amino-5-carboxypentanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(5-amino-5-carboxy-1-oxopentyl)amino]-3,3-dimethyl-7-oxo-, [2S-[2alpha,5alpha,6beta(R*)]]-,4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(5S)-5-amino-5-carboxy-1-oxopentyl]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)-

Identifiers / External links

  • CAS: 58678-43-6

  • PubChem CID: 440723

  • DSS TOX CID: DTXCID30282610

  • ChemSpiderID: 389596

  • Chemical Entities of Biological Interest (CHEBI): CHEBI:18165

  • CompTox Chemicals Dashboard (DTXSID): DTXSID30331516

Structure

  • Smiles: CC1(C(N2C(S1)C(C2=O)NC(=O)CCCC(C(=O)O)N)C(=O)O)C

  • Isomeric smiles: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CCC[C@@H](C(=O)O)N)C(=O)O)C

  • Inchi: InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8+,9-,11+/m0/s1

  • Inchikey: MIFYHUACUWQUKT-GTQWGBSQSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C14H21N3O6S

  • Molecular weight: 359.40

  • Monoisotopic mass: 359.11510657

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