Basic information
- CAS
72149-79-2- Standard SMILES
CC(C)(C)C(=O)OCC(=O)[C@@]12NN=C[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C- InChIKey
GOYKMYDMEKTXJU-PDCLFIFISA-N- Molecular formula
- C27H34F2N2O5
- Average molar mass
- 504.6 g/mol
- Monoisotopic mass
- 504.24357851
Names & identifiers
- Preferred name
- 6alpha,9-Difluoro-2',16beta-dihydro-11beta-hydroxypregna-1,4-dieno(17,16-c)pyrazole-3,20-dione 21-pivalate
- IUPAC
- [2-[(1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,14,17-trien-8-yl]-2-oxoethyl] 2,2-dimethylpropanoate
Names & synonyms
EINECS 276-395-06alpha,9-Difluoro-2',16beta-dihydro-11beta-hydroxypregna-1,4-dieno(17,16-c)pyrazole-3,20-dione 21-pivalate72149-79-2
Database identifiers
- CAS
72149-79-2- PubChem CID
- 91668024
- EC Number
- 276-395-0
- Nikkaji
- J295.178I
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 5
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 1,130
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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