Metabolite Beclomethasone-17-monopropionate (17-BMP)
- Name
- Beclomethasone-17-monopropionate (17-BMP)
- Description
- Not Available
- Structure
Structure for Beclomethasone-17-monopropionate (17-BMP)
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 464.98
Monoisotopic: 464.1965665 - Chemical Formula
- C25H33ClO6
- InChI Key
- OHYGPBKGZGRQKT-XGQKBEPLSA-N
- InChI
- InChI=1S/C25H33ClO6/c1-5-21(31)32-25(20(30)13-27)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,26)19(29)12-23(18,25)4/h8-9,11,14,17-19,27,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1
- IUPAC Name
- (1R,2S,3aS,3bS,9aS,9bR,10S,11aS)-9b-chloro-10-hydroxy-1-(2-hydroxyacetyl)-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl propanoate
- SMILES
- [H][C@@]12C[C@H](C)[C@](OC(=O)CC)(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]- 200.42487 predictedDeepCCS 1.0 (2019) [M+H]+ 202.32027 predictedDeepCCS 1.0 (2019) [M+Na]+ 208.65178 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 56676
- ChEMBL
- CHEMBL2115116
- ZINC
- ZINC000022049777
- Predicted Properties
Property Value Source Water Solubility 0.00787 mg/mL ALOGPS logP 2.5 ALOGPS logP 3.29 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 13.52 Chemaxon pKa (Strongest Basic) -3.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 100.9 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 121.01 m3·mol-1 Chemaxon Polarizability 48.36 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