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Sanfetrinem Cilexetil

CAT: 0572-TRC-S115310-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-S115310-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
141646-08-4
Synonyms
Sanfetrinem Cilexetil
Hazard Statement
No Data Available
Smiles
CO[C@H]1CCC[C@@H]2[C@@H]3[C@@H]([C@@H](C)O)C(=O)N3C(=C12)C(=O)OC(C)OC(=O)OC4CCCCC4
Molecular Formula
C23 H33 N O8
Molecular Weight
451.51
InChI
InChI=1S/C23H33NO8/c1-12(25)17-19-15-10-7-11-16(29-3)18(15)20(24(19)21(17)26)22(27)30-13(2)31-23(28)32-14-8-5-4-6-9-14/h12-17,19,25H,4-11H2,1-3H3/t12-,13?,15+,16+,17-,19-/m1/s1
Additionnal Information
IUPAC name: 1-cyclohexyloxycarbonyloxyethyl (1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
Shipping Conditions
Room Temperature

Chemical Information

1-(((Cyclohexyloxy)carbonyl)oxy)ethyl (1S,5S,8aS,8bR)-1,2,5,6,7,8,8a,8b-octahydro-1-((1R)-1-hydroxyethyl)-5-methoxy-2-oxoazeto(2,1-a)isoindole-4-carboxylate

Sanfetrinem cilexetil is under investigation in clinical trial NCT05388448 (EBA, Safety and Tolerability of Sanfetrinem Cilexetil).

CAS Number141646-08-4
PubChem CID6918217
IUPAC Name1-cyclohexyloxycarbonyloxyethyl (1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
Molecular FormulaC23H33NO8
Molecular Weight451.5
XLogP2.9
Topological Polar Surface Area112
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count32
Formal Charge0
Complexity789
SMILES
C[C@H]([C@@H]1[C@H]2[C@H]3CCC[C@@H](C3=C(N2C1=O)C(=O)OC(C)OC(=O)OC4CCCCC4)OC)O
InChI
InChI=1S/C23H33NO8/c1-12(25)17-19-15-10-7-11-16(29-3)18(15)20(24(19)21(17)26)22(27)30-13(2)31-23(28)32-14-8-5-4-6-9-14/h12-17,19,25H,4-11H2,1-3H3/t12-,13?,15+,16+,17-,19-/m1/s1
InChIKey
QFEICXCLIGZEJB-IRVPUMQPSA-N
Chemical Structure
2D Structure
2D structure of 1-(((Cyclohexyloxy)carbonyl)oxy)ethyl (1S,5S,8aS,8bR)-1,2,5,6,7,8,8a,8b-octahydro-1-((1R)-1-hydroxyethyl)-5-methoxy-2-oxoazeto(2,1-a)isoindole-4-carboxylate
CAS: 141646-08-4
CID: 6918217
Formula: C23H33NO8
MW: 451.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight451.5
XLogP32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass451.22061701
Monoisotopic Mass451.22061701
Topological Polar Surface Area112 Ų
Heavy Atom Count32
Formal Charge0
Complexity789
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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