CHEBI:47890 - methyl prednisolone-16α-carboxylate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name methyl prednisolone-16α-carboxylate
ChEBI ID CHEBI:47890
ChEBI ASCII Name methyl prednisolone-16alpha-carboxylate
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C23H30O7
Net Charge 0
Average Mass 418.48010
Monoisotopic Mass 418.19915
InChI InChI=1S/C23H30O7/c1-21-7-6-13(25)8-12(21)4-5-14-15-9-16(20(28)30-3)23(29,18(27)11-24)22(15,2)10-17(26)19(14)21/h6-8,14-17,19,24,26,29H,4-5,9-11H2,1-3H3/t14-,15-,16-,17-,19+,21-,22-,23-/m0/s1
InChIKey SNIXVWCOGOOOGH-UAHQIDPDSA-N
SMILES [H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@@H](C(=O)OC)[C@]1(O)C(=O)CO
ChEBI Ontology
Outgoing methyl prednisolone-16α-carboxylate (CHEBI:47890) has functional parent prednisolone-16α-carboxylic acid (CHEBI:47889)
methyl prednisolone-16α-carboxylate (CHEBI:47890) is a methyl prednisolone-16-carboxylate (CHEBI:47886)
methyl prednisolone-16α-carboxylate (CHEBI:47890) is a primary α-hydroxy ketone (CHEBI:139590)
methyl prednisolone-16α-carboxylate (CHEBI:47890) is a tertiary α-hydroxy ketone (CHEBI:139592)
IUPAC Name
methyl 11β,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16α-carboxylate
Synonyms Sources
16α-methoxycarbonylprednisolone ChEBI
methyl (11β,16α)-11,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylate ChEBI
methyl 11β,17α,21-trihydroxy-1,4-pregnadiene-3,20-dione-16-carboxylic acid ChemIDplus
Registry Numbers Types Sources
111802-47-2 CAS Registry Number ChemIDplus
4213580 Beilstein Registry Number Beilstein
Last Modified
07 February 2018