Metabolite O-desmethyl apremilast glucuronide
- Name
- O-desmethyl apremilast glucuronide
- Description
- Not Available
- Structure
Structure for O-desmethyl apremilast glucuronide
- Synonyms
- Not Available
- UNII
- W5MD5CX5XG
- CAS number
- Not Available
- Weight
- Average: 622.6
Monoisotopic: 622.146860208 - Chemical Formula
- C27H30N2O13S
- InChI Key
- FEVPQGVGJIHPEA-RWIDXYMRSA-N
- InChI
- InChI=1S/C27H30N2O13S/c1-4-40-18-10-13(8-9-17(18)41-27-22(33)20(31)21(32)23(42-27)26(36)37)16(11-43(3,38)39)29-24(34)14-6-5-7-15(28-12(2)30)19(14)25(29)35/h5-10,16,20-23,27,31-33H,4,11H2,1-3H3,(H,28,30)(H,36,37)/t16-,20+,21+,22-,23+,27-/m1/s1
- IUPAC Name
- (2S,3S,4S,5R,6S)-6-{2-ethoxy-4-[(1S)-1-{4-[(1-hydroxyethylidene)amino]-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl}-2-methanesulfonylethyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- [H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(O[C@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 221.67323 predictedDeepCCS 1.0 (2019) [M+H]+ 223.56865 predictedDeepCCS 1.0 (2019) [M+Na]+ 229.36337 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 52084014
- Predicted Properties
Property Value Source Water Solubility 0.396 mg/mL ALOGPS logP 0.34 ALOGPS logP -0.71 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 3.05 Chemaxon pKa (Strongest Basic) -0.25 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 14 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 229.79 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 147.38 m3·mol-1 Chemaxon Polarizability 59.65 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon