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
- External Links
- KEGG Drug
- D01510
- KEGG Compound
- C12961
- ChemSpider
- 96713
- ChEBI
- 32132
- ChEMBL
- CHEMBL3186892
- Predicted Properties
Property Value Source Water Solubility 0.0264 mg/mL ALOGPS logP 3.16 ALOGPS logP 1.22 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) -2.5 Chemaxon pKa (Strongest Basic) -3.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 158.1 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 141.82 m3·mol-1 Chemaxon Polarizability 57.41 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon