Tacapenem

HCID 73302

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Basic information

CAS: 193811-33-5
Standard SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3CNC(=O)C3)[C@H](C)[C@H]12
InChIKey: CTEFNVKDRWMZSL-CTNSIQBBSA-N
Molecular formula: C14H18N2O5S
Average molar mass: 326.37 g/mol
Monoisotopic mass: 326.09364285

Names & identifiers

Preferred name: Tacapenem
IUPAC: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3R)-5-oxopyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Names & synonyms

Tacapenem193811-33-5Tacapenem [INN]R-95867UNII-5216EI628QR958675216EI628Q(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3R)-5-oxopyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acidDTXSID60172994(4R,5S,6S)-6-((1R)-1-hydroxyethyl)-4-methyl-7-oxo-3-((3R)-5-oxopyrrolidin-3-yl)sulfanyl-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acidTACAPENEMUMRefChem:187099

Show more names

DTXCID8095485()-(4R,5S,6S)-6-((1R)-1-Hydroxyethyl)-4-methyl-7-oxo-3-(((3R)-5-oxopyrrolidin-3-yl)sulfanyl)-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid(4R,5S,6S)-6-((R)-1-Hydroxyethyl)-4-methyl-7-oxo-3-(((R)-5-oxopyrrolidin-3-yl)thio)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acidR 95867orb1980191SCHEMBL1230970CHEMBL3989499GTPL10863

Database identifiers

CAS: 193811-33-5
PubChem CID: 73302
DTXSID: DTXSID60172994
ChEMBL: CHEMBL3989499
UNII: 5216EI628Q
Nikkaji: J868.707B

Properties

Computed structural properties

XLogP: -0.3
Topological polar surface area: 132 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 6
Rotatable bonds: 4
Heavy atoms: 22
Formal charge: 0
Complexity: 590

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