Metabolite 21-Deflazacort
- Name
- 21-Deflazacort
- Description
- Not Available
- Structure
Structure for 21-Deflazacort
- Synonyms
- Not Available
- UNII
- T1LWN33J2P
- CAS number
- Not Available
- Weight
- Average: 399.487
Monoisotopic: 399.204573038 - Chemical Formula
- C23H29NO5
- InChI Key
- KENSGCYKTRNIST-RVUAFKSESA-N
- InChI
- InChI=1S/C23H29NO5/c1-12-24-23(18(28)11-25)19(29-12)9-16-15-5-4-13-8-14(26)6-7-21(13,2)20(15)17(27)10-22(16,23)3/h6-8,15-17,19-20,25,27H,4-5,9-11H2,1-3H3/t15-,16-,17-,19+,20+,21-,22-,23+/m0/s1
- IUPAC Name
- (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,14,17-trien-16-one
- SMILES
- [H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)CO
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 203.2976 predictedDeepCCS 1.0 (2019) [M+H]+ 205.54353 predictedDeepCCS 1.0 (2019) [M+Na]+ 213.05974 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 2339038
- ZINC
- ZINC000022056037
- PDBe Ligand
- TUS
- Predicted Properties
Property Value Source Water Solubility 0.104 mg/mL ALOGPS logP 2.13 ALOGPS logP 1.36 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 13.76 Chemaxon pKa (Strongest Basic) 0.55 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 96.19 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 107.97 m3·mol-1 Chemaxon Polarizability 42.61 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