(1R,4aS,4bS,10aR,10bS,11S,12aS)-1-Acetyl-1,2,3,4,4a,4b,5,6,8,10a,10b,11,12,12a-tetradecahydro-11-hydroxy-10a,12a-dimethyl-8-oxo-1-chrysenyl butanoate
Basic information
- CAS
66877-67-6- Standard SMILES
CCCC(=O)O[C@]1(C(C)=O)CCC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C- InChIKey
IYBYNRHXGXDDDS-VRRJBYJJSA-N- Molecular formula
- C26H36O5
- Average molar mass
- 428.6 g/mol
- Monoisotopic mass
- 428.25627424
Names & identifiers
- Preferred name
- (1R,4aS,4bS,10aR,10bS,11S,12aS)-1-Acetyl-1,2,3,4,4a,4b,5,6,8,10a,10b,11,12,12a-tetradecahydro-11-hydroxy-10a,12a-dimethyl-8-oxo-1-chrysenyl butanoate
- IUPAC
- [(1R,4aS,4bS,10aR,10bS,11S,12aS)-1-acetyl-11-hydroxy-10a,12a-dimethyl-8-oxo-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-yl] butanoate
- English name
- 11beta-hydroxy-D-homopregna-1,4-diene-3,20-dione 17a-butyrate
- Molecular formula
- C26H36O5
- Molecular weight
- 428.565
Names & synonyms
Domoprednate66877-67-6DomoprednatumDomoprednato910G0QIM2MRO 12-7024RefChem:905707(1R,4aS,4bS,10aR,10bS,11S,12aS)-1-Acetyl-1,2,3,4,4a,4b,5,6,8,10a,10b,11,12,12a-tetradecahydro-11-hydroxy-10a,12a-dimethyl-8-oxo-1-chrysenyl butanoate266-506-0Domoprednate [INN][(1R,4aS,4bS,10aR,10bS,11S,12aS)-1-acetyl-11-hydroxy-10a,12a-dimethyl-8-oxo-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-yl] butanoateDdomoprednato
Show more names
11beta-hydroxy-D-homopregna-1,4-diene-3,20-dione 17a-butyrate11β-Hydroxy-17a-(1-oxobutoxy)-D-homopregna-1,4-diene-3,20-dione
Dromoprednate11beta,17a-Dihydroxy-D-homopregna-1,4-diene-3,20-dione 17a-butyrateDomoprednatum [INN-Latin]UNII-910G0QIM2MDdomoprednato [INN-Spanish]DTXSID801024405EINECS 266-506-0DOMOPREDNATE [MART.]
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 80.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 856
Physicochemical properties
- FDA UNII
- 910 G0QIM2M · 910G0QIM2M
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Compound notes
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