Dexamethasone sodium metasulfobenzoateProduct ingredient for Dexamethasone metasulfobenzoate

Name
Dexamethasone sodium metasulfobenzoate
Drug Entry
Dexamethasone metasulfobenzoate
Accession Number
DBSALT002806
Structure
Synonyms
Dexamethasone sodium m-sulfobenzoate / Dexamethasone sodium metasulphobenzoate / Dexamethasone-21-sulphobenzoate sodium / Dexamethazone metasulfobenzoate sodium
UNII
4T1RAI19H8
CAS Number
3936-02-5
Weight
Average: 598.61
Monoisotopic: 598.16487623
Chemical Formula
C29H32FNaO9S
InChI Key
RPBJOYICBFNIMN-RDWMNNCQSA-M
InChI
InChI=1S/C29H33FO9S.Na/c1-16-11-22-21-8-7-18-13-19(31)9-10-26(18,2)28(21,30)23(32)14-27(22,3)29(16,35)24(33)15-39-25(34)17-5-4-6-20(12-17)40(36,37)38;/h4-6,9-10,12-13,16,21-23,32,35H,7-8,11,14-15H2,1-3H3,(H,36,37,38);/q;+1/p-1/t16-,21+,22+,23+,26+,27+,28+,29+;/m1./s1
IUPAC Name
sodium 3-({2-[(1R,2R,3aS,3bS,9aS,9bR,10S,11aS)-9b-fluoro-1,10-dihydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethoxy}carbonyl)benzene-1-sulfonate
SMILES
[Na+].[H][C@@]12C[C@@H](C)[C@](O)(C(=O)COC(=O)C3=CC=CC(=C3)S([O-])(=O)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
KEGG Drug
D01510
KEGG Compound
C12961
ChemSpider
96713
ChEBI
32132
ChEMBL
CHEMBL3186892
Predicted Properties
PropertyValueSource
Water Solubility0.0264 mg/mLALOGPS
logP3.16ALOGPS
logP1.22Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)-2.5Chemaxon
pKa (Strongest Basic)-3.4Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area158.1 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity141.82 m3·mol-1Chemaxon
Polarizability57.41 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon