Halocortolone
Basic information
- CAS
24320-27-2- Standard SMILES
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](F)C[C@]2(C)[C@H]1C(=O)CO- InChIKey
MBRXSOUHUFBPQC-RFPWEZLHSA-N- Molecular formula
- C22H27ClF2O3
- Average molar mass
- 412.9 g/mol
- Monoisotopic mass
- 412.1616787
Overview
Halocortolone is a small molecule drug. Halocortolone has a monoisotopic molecular weight of 412.16 Da.
Names & identifiers
- Preferred name
- Halocortolone
- IUPAC
- (6S,8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-6,11-difluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
- English name
- Halocortolone
- Molecular formula
- C22H27ClF2O3
- Molecular weight
- 412.9
Names & synonyms
Halocortolone24320-27-2HalocortolonaHalocortolone [INN]Z9TL048W82(6S,8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-6,11-difluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-oneHalocortolonHalocortolonumUNII-Z9TL048W82CHEMBL2106353DTXSID601043241Q27295197
Show more names
9α-Chloro-6α,11β-difluoro-21-hydroxy-16α-methylpregna-1,4-diene-3,20-dionePregna-1,4-diene-3,20-dione, 9-chloro-6,11-difluoro-21-hydroxy-16-methyl-, (6α,11β,16α)-
9-Chloro-6alpha,11beta-difluoro-21-hydroxy-16alpha-methylpregna-1,4-diene-3,20-dionePregna-1,4-diene-3,20-dione, 9-chloro-6alpha,11beta-difluoro-21-hydroxy-16alpha-methyl-9-CHLORO-6.ALPHA.,11.BETA.-DIFLUORO-21-HYDROXY-16.ALPHA.-METHYLPREGNA-1,4-DIENE-3,20-DIONEPregna-1,4-diene-3,20-dione, 9-chloro-6,11-difluoro-21-hydroxy-16-methyl-, 6alpha,11beta,16alpha)-
Database identifiers
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 795
Physicochemical properties
- Boiling point
- 529.4 · 529.4±50.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- 12.98 · 12.98±0.10(Predicted)
- FDA UNII
- 9 TL048W82 · Z9TL048W82
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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