17-Hydroxy-6-methyl-3,20-dioxopregna-1,4,9(11)-trien-21-yl acetate
Basic information
- CAS
93239-37-3- Standard SMILES
CC(=O)OCC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3=CCC21C- InChIKey
SGOCZEFVBBHDQY-UHFFFAOYSA-N- Molecular formula
- C24H30O5
- Average molar mass
- 398.5 g/mol
- Monoisotopic mass
- 398.20932405
Names & identifiers
- Preferred name
- 17-Hydroxy-6-methyl-3,20-dioxopregna-1,4,9(11)-trien-21-yl acetate
- IUPAC
- [2-(17-hydroxy-6,10,13-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
- English name
- Pregna-1,4,9(11)-triene-3,20-dione,21-(acetyloxy)-17-hydroxy-6-methyl-, (6a)-
- Molecular formula
- C24H30O5
- Molecular weight
- 398.49
Names & synonyms
17-hydroxy-6-methyl-3,20-dioxopregna-1,4,9(11)-trien-21-yl acetate93239-37-3MLS002694663[2-(17-hydroxy-6,10,13-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetateNSC-86007NSC86007NCIOpen2_009332CHEMBL1699279DTXSID00918590HMS3087G21TDA23937SMR001560588
Show more names
delta-9,11-Methylprednisolone acetateMethylprednisolone Acetate Impurity 3(6a)-21-(Acetyloxy)-17-hydroxy-6-methylpregna-1,4,9(11)-triene-3,20-dione(6α)-21-(Acetyloxy)-17-hydroxy-6-methylpregna-1,4,9(11)-triene-3,20-dionePregna-1,4,9(11)-triene-3,20-dione,21-(acetyloxy)-17-hydroxy-6-methyl-, (6a)-Pregna-1,4,9(11)-triene-3,20-dione, 21-(acetyloxy)-17-hydroxy-6-methyl-, (6α)-2-((6S,8S,10R,13S,14S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,10,12,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate
(6?)-21-(Acetyloxy)-17-hydroxy-6-methylpregna-1,4,9(11)-triene-3,20-dione[2-(17-hydroxy-6,10,13-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl] acetate
Database identifiers
- CAS
93239-37-3- PubChem CID
- 257633
- DTXSID
DTXSID00918590- ChEMBL
CHEMBL1699279
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 80.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 880
Physicochemical properties
- Melting point
- 192 · 192-194 °C
- Boiling point
- 560 · 560.0±50.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer, Under inert atmosphere
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 12.46 · 12.46±0.70(Predicted)
- color
- Pale Yellow to Light Yellow
Chemistry & industry
Applications
Uses(6α)-21-(Acetyloxy)-17-hydroxy-6-methylpregna-1,4,9(11)-triene-3,20-dione is an intermediate in synthesizing 6α-Methyl Prednisolone 21-Acetate (M326030), which is used as a glucocorticoid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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