Penicillin F
Basic information
- CAS
118-53-6- Standard SMILES
CC/C=C/CC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O- InChIKey
QRLCJUNAKLMRGP-ZTWGYATJSA-N- Molecular formula
- C14H20N2O4S
- Average molar mass
- 312.39 g/mol
- Monoisotopic mass
- 312.1143783
Overview
Penicillin F is a penicillin.
Names & identifiers
- Preferred name
- Penicillin F
- IUPAC
- (2S,5R,6R)-6-[[(E)-hex-3-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
- English name
- penicillin F
- Molecular formula
- C14H20N2O4S
- Molecular weight
- 312.38
Names & synonyms
Penicillin FPenicillin I2-Pentenylpenicillin88EY1AP5URDTXSID90151994(2S,5R,6R)-6-[[(E)-hex-3-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid(2S,5R,6R)-6-(((E)-hex-3-enoyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acidRefChem:170907DTXCID4074485118-53-6ISOPENICILLIN FFlavicidin
Show more names
(Z,E)-Penicillin FPenicillin G Impurity 11Benzylpenicillin Impurity 9Benzylpenicillin Impurity 11Benzathine penicillin ImpuritBenzylpenicillin BP Impurity G6α-[(1-Oxo-3-hexenyl)amino]penicillanic acid4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(1-oxo-3-hexen-1-yl)amino]-, (2S,5R,6R)-
(2S,5R,6R)-6-(Hex-3-enamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic aciddelta(sup 2)-Pentenylpenicillindelta-beta,gamma-PentenylpenicillinUNII-88EY1AP5URPENICILLIN F [MI]Benzylpenicillin Impurity 53,3-Dimethyl-6-(3-hexenamido)-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acidSCHEMBL29376349
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 503
Physicochemical properties
- Boiling point
- 598.7 · 598.7±50.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- solubility
- DMSO (Sparingly), Methanol (Slightly), Water (Slightly)
- form
- Solid
- pka
- 2.45 · 2.45±0.50(Predicted)
- color
- White to Off-White
- Stability
- Hygroscopic
- FDA UNII
- 88 EY1AP5UR · 88EY1AP5UR
Chemistry & industry
Applications
UsesPenicillin F is used to model and predict antibacterial activity using Topological Molecular Computer Design (TOMOCOMD-CARDD).
Additional notes
DefinitionChEBI: Penicillin F is a penicillin.
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