Sultamicillin tosilateProduct ingredient for Sultamicillin

Name
Sultamicillin tosilate
Drug Entry
Sultamicillin

Sultamicillin has been used in trials studying the prevention and treatment of Ventilator Associated Pneumonia and Chronic Obstructive Pulmonary Disease (COPD).

Accession Number
DBSALT003010
Structure
Synonyms
Sultamicillin tosilate / Sultamicillin tosylate
UNII
46940LU8EO
CAS Number
83105-70-8
Weight
Average: 766.85
Monoisotopic: 766.164836202
Chemical Formula
C32H38N4O12S3
InChI Key
FFCSPKNZHGIDQM-CGAOXQFVSA-N
InChI
InChI=1S/C25H30N4O9S2.C7H8O3S/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18;1-6-2-4-7(5-3-6)11(8,9)10/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31);2-5H,1H3,(H,8,9,10)/t14-,15-,16-,17+,18+,21-;/m1./s1
IUPAC Name
4-methylbenzene-1-sulfonic acid; [(2S,5R,6R)-6-[(2R)-2-amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyloxy]methyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES
CC1=CC=C(C=C1)S(O)(=O)=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@@]2([H])S(=O)(=O)C1(C)C
KEGG Compound
C13129
ChemSpider
392047
ChEBI
32170
ChEMBL
CHEMBL3183856
Predicted Properties
PropertyValueSource
Water Solubility0.283 mg/mLALOGPS
logP1.55ALOGPS
logP-0.4Chemaxon
logS-3.3ALOGPS
pKa (Strongest Acidic)11.71Chemaxon
pKa (Strongest Basic)7.23Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area182.48 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity138.12 m3·mol-1Chemaxon
Polarizability58.68 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon