Pregna-1,4-dieno[17,16-c]pyrazole-3,20-dione, 21-(2,2-dimethyl-1-oxopropoxy)-6,9-difluoro-2a(2),16-dihydro-11-hydroxy-, (6I+/-,11I(2),16I(2))-

HCID 165366752

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Basic information

CAS: 72149-79-2
Standard SMILES: CC(C)(C)C(=O)OCC(=O)C12NN=CC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
InChIKey: GOYKMYDMEKTXJU-UHFFFAOYSA-N
Molecular formula: C27H34F2N2O5
Average molar mass: 504.6 g/mol
Monoisotopic mass: 504.24357851

Names & identifiers

Preferred name: Pregna-1,4-dieno[17,16-c]pyrazole-3,20-dione, 21-(2,2-dimethyl-1-oxopropoxy)-6,9-difluoro-2a(2),16-dihydro-11-hydroxy-, (6I+/-,11I(2),16I(2))-
IUPAC: [2-(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

DTXSID501102640Pregna-1,4-dieno[17,16-c]pyrazole-3,20-dione, 21-(2,2-dimethyl-1-oxopropoxy)-6,9-difluoro-2a(2),16-dihydro-11-hydroxy-, (6I+/-,11I(2),16I(2))-

Database identifiers

CAS: 72149-79-2
PubChem CID: 165366752
DTXSID: DTXSID501102640

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 105 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 9
Rotatable bonds: 5
Heavy atoms: 36
Formal charge: 0
Complexity: 1,130

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