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Epicillin

CAT: 0931-TN9925-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN9925-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
26774-90-3
Target
Antibacterial
Related Pathways
Microbiology/Virology
Bioactivity
Epicillin possesses antibacterial activity.
Smiles
C(O)(=O)[C@@H]1N2[C@@]([C@H](NC([C@H](N)C=3CC=CCC3)=O)C2=O)(SC1(C)C)[H]
Molecular Formula
C16H21N3O4S
Molecular Weight
351.421
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Epicillin

Epicillin is a penicillin in which the substituent at position 6 of the penam ring is a (2R)-2-amino-2-(cyclohexa-1,4-dien-1-yl)acetamido group. It is a penicillin and a penicillin allergen. It is functionally related to an ampicillin.

CAS Number26774-90-3
PubChem CID71392
IUPAC Name(2S,5R,6R)-6-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular FormulaC16H21N3O4S
Molecular Weight351.4
XLogP-1.3
Topological Polar Surface Area138
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count24
Formal Charge0
Complexity658
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)N)C(=O)O)C
InChI
InChI=1S/C16H21N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-4,7,9-11,14H,5-6,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
InChIKey
RPBAFSBGYDKNRG-NJBDSQKTSA-N
Chemical Structure
2D Structure
2D structure of Epicillin
CAS: 26774-90-3
CID: 71392
Formula: C16H21N3O4S
MW: 351.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight351.4
XLogP3-1.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass351.12527733
Monoisotopic Mass351.12527733
Topological Polar Surface Area138 Ų
Heavy Atom Count24
Formal Charge0
Complexity658
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

Alternative Products

CatalogName
GTR19254813-01Epicillin

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