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CS 834

CAT: 0931-T31106Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T31106Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
157542-49-9
Target
Others
Related Pathways
Others
Bioactivity
CS 834, a novel oral carbapenem antibiotic, is an ester prodrug of the active metabolite R-95867.
Smiles
C(OCOC(C(C)(C)C)=O)(=O)C=1N2[C@@]([C@@]([C@@H](C)O)(C2=O)[H])([C@@H](C)C1S[C@H]3CNC(=O)C3)[H]
Molecular Formula
C20H28N2O7S
Molecular Weight
440.51
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Tacapenem pivoxil

orally active carbapenem; structure in first source; an ester-type prodrug of R-95867

CAS Number157542-49-9
PubChem CID177994
IUPAC Name2,2-dimethylpropanoyloxymethyl (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-carboxylate
Molecular FormulaC20H28N2O7S
Molecular Weight440.5
XLogP1.4
Topological Polar Surface Area148
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count30
Formal Charge0
Complexity803
SMILES
C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@@H]3CC(=O)NC3)C(=O)OCOC(=O)C(C)(C)C)[C@@H](C)O
InChI
InChI=1S/C20H28N2O7S/c1-9-14-13(10(2)23)17(25)22(14)15(16(9)30-11-6-12(24)21-7-11)18(26)28-8-29-19(27)20(3,4)5/h9-11,13-14,23H,6-8H2,1-5H3,(H,21,24)/t9-,10-,11-,13-,14-/m1/s1
InChIKey
ZNOVVAJWYUBFMI-JIFFNSBPSA-N
Chemical Structure
2D Structure
2D structure of Tacapenem pivoxil
CAS: 157542-49-9
CID: 177994
Formula: C20H28N2O7S
MW: 440.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight440.5
XLogP31.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass440.16172241
Monoisotopic Mass440.16172241
Topological Polar Surface Area148 Ų
Heavy Atom Count30
Formal Charge0
Complexity803
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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