9-Fluorohydrocortisone acetate

HCID 3370

Notes Reactions

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Basic information

Standard SMILES: CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C
InChIKey: SYWHXTATXSMDSB-UHFFFAOYSA-N
Molecular formula: C23H31FO6
Average molar mass: 422.5 g/mol
Monoisotopic mass: 422.21046687

Names & identifiers

Preferred name: 9-Fluorohydrocortisone acetate
IUPAC: [2-(9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate

Names & synonyms

9-Fluorohydrocortisone acetateMLS002638417CHEMBL1720232HMS3089D18HMS5081D16s3659SMR0015478989alpha-Fluoro-11beta,17alpha,21-trihydroxy-4-pregnene-3,20-dione acetatePregn-4-ene-3,20-dione, 9alpha-fluoro-11,17alpha,21-trihydroxy-, 21- acetate

Database identifiers

PubChem CID: 3370
ChEMBL: CHEMBL1720232

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 101 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 4
Heavy atoms: 30
Formal charge: 0
Complexity: 838

Related reactions

1 records

New reaction record

HRID 824729As reactantTest data from https://doi.org/10.1039/C8SC04228D

Compound notes

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