Metabolite Tetrahydrocortisone
- Name
- Tetrahydrocortisone
- Description
- Not Available
- Structure
Structure for Tetrahydrocortisone
- Synonyms
- Urocortisone
- External IDs
- BA 2681
- UNII
- 5HF9TM2D15
- CAS number
- 53-05-4
- Weight
- Average: 364.482
Monoisotopic: 364.22497413 - Chemical Formula
- C21H32O5
- InChI Key
- SYGWGHVTLUBCEM-ZIZPXRJBSA-N
- InChI
- InChI=1S/C21H32O5/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/h12-15,18,22-23,26H,3-11H2,1-2H3/t12-,13-,14+,15+,18-,19+,20+,21+/m1/s1
- IUPAC Name
- (1R,3aS,3bS,5aR,7R,9aS,9bS,11aS)-1,7-dihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-10-one
- SMILES
- [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 187.24373 predictedDeepCCS 1.0 (2019) [M+H]+ 189.11156 predictedDeepCCS 1.0 (2019) [M+Na]+ 195.33333 predictedDeepCCS 1.0 (2019) - External Links
- KEGG Compound
- C05470
- ChemSpider
- 5657
- ChEBI
- 9901
- ChEMBL
- CHEMBL1908043
- ZINC
- ZINC000003875358
- Wikipedia
- Tetrahydrocortisone
- Predicted Properties
Property Value Source Water Solubility 0.194 mg/mL ALOGPS logP 2.04 ALOGPS logP 1.5 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 12.58 Chemaxon pKa (Strongest Basic) -1.4 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 96.68 m3·mol-1 Chemaxon Polarizability 40.07 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