Metabolite Chloramphenicol Glucuronide

Name
Chloramphenicol Glucuronide
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 499.25
Monoisotopic: 498.0444149
Chemical Formula
C17H20Cl2N2O11
InChI Key
UARPTSDFEIFMJP-MHAOEYFFSA-N
InChI
InChI=1S/C17H20Cl2N2O11/c18-14(19)15(26)20-8(9(22)6-1-3-7(4-2-6)21(29)30)5-31-17-12(25)10(23)11(24)13(32-17)16(27)28/h1-4,8-14,17,22-25H,5H2,(H,20,26)(H,27,28)/t8-,9-,10+,11+,12-,13+,17?/m1/s1
IUPAC Name
(2S,3S,4S,5R)-6-[(2R,3R)-2-(2,2-dichloroacetamido)-3-hydroxy-3-(4-nitrophenyl)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
O[C@@H]([C@@H](COC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)NC(=O)C(Cl)Cl)C1=CC=C(C=C1)[N+]([O-])=O
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-191.55214
predicted
DeepCCS 1.0 (2019)
[M+H]+193.77043
predicted
DeepCCS 1.0 (2019)
[M+Na]+199.6742
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.08 mg/mLALOGPS
logP-0.22ALOGPS
logP-0.57Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)3.12Chemaxon
pKa (Strongest Basic)-3.4Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area208.92 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity104.48 m3·mol-1Chemaxon
Polarizability43.29 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon