Metabolite Beclomethasone (BOH)
- Name
- Beclomethasone (BOH)
- Description
- Not Available
- Structure
Structure for Beclomethasone (BOH)
- Synonyms
- Not Available
- UNII
- KGZ1SLC28Z
- CAS number
- Not Available
- Weight
- Average: 408.92
Monoisotopic: 408.1703517 - Chemical Formula
- C22H29ClO5
- InChI Key
- NBMKJKDGKREAPL-DVTGEIKXSA-N
- InChI
- InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
- IUPAC Name
- (1R,2S,3aS,3bS,9aS,9bR,10S,11aS)-9b-chloro-1,10-dihydroxy-1-(2-hydroxyacetyl)-2,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
- SMILES
- [H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 192.46452 predictedDeepCCS 1.0 (2019) [M+H]+ 194.35992 predictedDeepCCS 1.0 (2019) [M+Na]+ 200.08415 predictedDeepCCS 1.0 (2019) - External Links
- KEGG Compound
- C06842
- ChemSpider
- 19276
- BindingDB
- 53488
- ChEBI
- 3001
- ChEMBL
- CHEMBL1586
- ZINC
- ZINC000004097285
- PharmGKB
- PA448547
- PDBe Ligand
- GXR
- Predicted Properties
Property Value Source Water Solubility 0.0684 mg/mL ALOGPS logP 2.12 ALOGPS logP 2.15 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 12.44 Chemaxon pKa (Strongest Basic) -3.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 94.83 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 107.24 m3·mol-1 Chemaxon Polarizability 42.52 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon