Metabolite 6-beta-hydroxybudesonide
- Name
- 6-beta-hydroxybudesonide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 446.5333
Monoisotopic: 446.230453442 - Chemical Formula
- C25H34O7
- InChI Key
- JBVVDXJXIDYDMF-QNOBRMIYSA-N
- InChI
- InChI=1S/C25H34O7/c1-4-5-21-31-20-10-15-14-9-17(28)16-8-13(27)6-7-23(16,2)22(14)18(29)11-24(15,3)25(20,32-21)19(30)12-26/h6-8,14-15,17-18,20-22,26,28-29H,4-5,9-12H2,1-3H3/t14?,15?,17-,18+,20?,21?,22?,23+,24+,25-/m1/s1
- IUPAC Name
- (8S,9S,11S,13R,19R)-11,19-dihydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one
- SMILES
- CCCC1OC2CC3C4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)C4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO
- Reactions
- Budesonide 6-beta-hydroxybudesonide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 218.7550413 predictedDarkChem Lite v0.1.0 [M-H]- 211.2995 predictedDeepCCS 1.0 (2019) [M+H]+ 219.2923413 predictedDarkChem Lite v0.1.0 [M+H]+ 213.4229 predictedDeepCCS 1.0 (2019) [M+Na]+ 219.2661413 predictedDarkChem Lite v0.1.0 [M+Na]+ 219.69566 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061106
- Predicted Properties
Property Value Source Water Solubility 0.326 mg/mL ALOGPS logP 1.4 ALOGPS logP 1.5 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 13.68 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 113.29 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 117.63 m3·mol-1 Chemaxon Polarizability 46.62 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon