[(2S)-2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl] acetate
Basic information
- CAS
2871-71-8- Standard SMILES
CC(=O)OC[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C- InChIKey
TYKFSLOWQCQNQJ-BLACJIEISA-N- Molecular formula
- C23H32O6
- Average molar mass
- 404.5 g/mol
- Monoisotopic mass
- 404.21988874
Names & identifiers
- Preferred name
- [(2S)-2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl] acetate
- IUPAC
- [(2S)-2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl] acetate
- English name
- 11β,17,20α,21-Tetrahydroxypregna-1,4-dien-3-one 21-Acetate
- Molecular formula
- C23H32O6
- Molecular weight
- 404.5
Names & synonyms
2871-71-8[(2S)-2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl] acetate11beta,17,20alpha,21-Tetrahydroxypregna-1,4-dien-3-one 21-AcetateNSC82851SCHEMBL10614899DTXSID50951356NSC-8285111,17,20-Trihydroxy-3-oxopregna-1,4-dien-21-yl acetate(20S)-11beta,17,20-Trihydroxy-3-oxopregna-1,4-dien-21-yl acetateTYKFSLOWQCQNQJ-BLACJIEISA-N11β,17,20α,21-Tetrahydroxypregna-1,4-dien-3-one 21-Acetate"11β,17,20a,21-Tetrahydroxypregna-1,4-dien-3-one 21-Acetate"
Show more names
Pregna-1,4-dien-3-one, 21-(acetyloxy)-11,17,20-trihydroxy-, (11β,20S)- (9CI)
Database identifiers
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 786
Physicochemical properties
- solubility
- soluble in Acetone, DCM, Methanol
- form
- Solid
- color
- White
Chemistry & industry
Applications
Uses11b,17,20a,21-Tetrahydroxypregna-1,4-dien-3-one 21-Acetate is an intermediate in the synthesis of 20(R)-Hydroxy Prednisolone (H952361), an prednisolone (P703740) metabolite.
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…