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CHEBI:47890 - methyl prednisolone-16α-carboxylate

ChEBI IDCHEBI:47890
ChEBI Namemethyl prednisolone-16α-carboxylate
Stars
ASCII Namemethyl prednisolone-16alpha-carboxylate
Last Modified7 February 2018
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC23H30O7
Net Charge0
Average Mass418.486
Monoisotopic Mass418.19915
SMILES[H][C@@]12C[C@@H](C(=O)OC)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@@]21C
InChIInChI=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
InChIKeySNIXVWCOGOOOGH-UAHQIDPDSA-N
ChEBI Ontology
Outgoing Relation(s)
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  Source
methyl (11β,16α)-11,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylateChEBI
methyl 11β,17α,21-trihydroxy-1,4-pregnadiene-3,20-dione-16-carboxylic acidChemIDplus
16α-methoxycarbonylprednisoloneChEBI
Registry NumbersSources
Beilstein:4213580Beilstein
CAS:111802-47-2ChemIDplus