Metabolite Dihydrocortisol
- Name
- Dihydrocortisol
- Description
- Not Available
- Structure
Structure for Dihydrocortisol
- Synonyms
- Not Available
- UNII
- 1UZ4B2P055
- CAS number
- Not Available
- Weight
- Average: 362.466
Monoisotopic: 362.209324066 - Chemical Formula
- C21H30O5
- InChI Key
- XBIDABJJGYNJTK-BNHZJTPYSA-N
- InChI
- InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,17-18,22,25-26H,3-8,10-11H2,1-2H3/t14-,15-,17?,18+,19-,20-,21-/m0/s1
- IUPAC Name
- (1R,3aS,3bS,9aR,9bS,11aS)-1-(1,2-dihydroxyethyl)-1-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7,10-dione
- SMILES
- [H][C@@]12CC[C@](O)(C(O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 183.93971 predictedDeepCCS 1.0 (2019) [M+H]+ 185.83513 predictedDeepCCS 1.0 (2019) [M+Na]+ 192.77171 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 16739487
- Wikipedia
- 5%CE%B1-Dihydrocortisol
- Predicted Properties
Property Value Source Water Solubility 0.378 mg/mL ALOGPS logP 1.48 ALOGPS logP 1.05 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 12.99 Chemaxon pKa (Strongest Basic) -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 97.24 m3·mol-1 Chemaxon Polarizability 40.03 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