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CHEBI:156480 - methylprednisolone 21-suleptanic acid ester

ChEBI IDCHEBI:156480
ChEBI Namemethylprednisolone 21-suleptanic acid ester
Stars
DefinitionA carboxylic ester resulting from the formal condensation of the 21-hydroxy group of 6α-methylprednisolone with the carboxy group of 8-[methyl(2-sulfoethyl)amino]-8-oxooctanoic acid.
Last Modified9 September 2020
SubmitterAdnan
DownloadsMolfile
FormulaC33H49NO10S
Net Charge0
Average Mass651.819
Monoisotopic Mass651.30772
SMILES[H][C@@]12CC[C@](O)(C(=O)COC(=O)CCCCCCC(=O)N(C)CCS(=O)(=O)O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@@]21C
InChIInChI=1S/C33H49NO10S/c1-21-17-23-24-12-14-33(40,32(24,3)19-26(36)30(23)31(2)13-11-22(35)18-25(21)31)27(37)20-44-29(39)10-8-6-5-7-9-28(38)34(4)15-16-45(41,42)43/h11,13,18,21,23-24,26,30,36,40H,5-10,12,14-17,19-20H2,1-4H3,(H,41,42,43)/t21-,23-,24-,26-,30+,31-,32-,33-/m0/s1
InChIKeyPSCNNGGPKIBAHB-WFVOKNHCSA-N
ChEBI Ontology
Outgoing Relation(s)
methylprednisolone 21-suleptanic acid ester (CHEBI:156480) has functional parent 6α-methylprednisolone (CHEBI:6888)
methylprednisolone 21-suleptanic acid ester (CHEBI:156480) is a 11β-hydroxy steroid (CHEBI:35346)
methylprednisolone 21-suleptanic acid ester (CHEBI:156480) is a 17α-hydroxy steroid (CHEBI:35342)
methylprednisolone 21-suleptanic acid ester (CHEBI:156480) is a 20-oxo steroid (CHEBI:36885)
methylprednisolone 21-suleptanic acid ester (CHEBI:156480) is a 3-oxo-Δ1,Δ4-steroid (CHEBI:77166)
methylprednisolone 21-suleptanic acid ester (CHEBI:156480) is a carboxylic ester (CHEBI:33308)
methylprednisolone 21-suleptanic acid ester (CHEBI:156480) is a organosulfonic acid (CHEBI:33551)
methylprednisolone 21-suleptanic acid ester (CHEBI:156480) is a tertiary carboxamide (CHEBI:140326)
methylprednisolone 21-suleptanic acid ester (CHEBI:156480) is conjugate acid of methylprednisolone 21-suleptanic acid ester(1−) (CHEBI:156481)
Incoming Relation(s)
methylprednisolone 21-suleptanic acid ester(1−) (CHEBI:156481) is conjugate base of methylprednisolone 21-suleptanic acid ester (CHEBI:156480)
IUPAC Name 
2-[{8-[(11β,17-dihydroxy-6α-methyl-3,20-dioxopregna-1,4-dien-21-yl)oxy]-8-oxooctanoyl}(methyl)amino]ethanesulfonic acid
Synonyms  Source
2-[{8-[(11β,17-dihydroxy-6α-methyl-3,20-dioxopregna-1,4-dien-21-yl)oxy]-8-oxooctanoyl}(methyl)amino]ethane-1-sulfonic acidIUPAC
methylprednisolone suleptanate free acidChemIDplus
6α-methylprednisolone 21-suleptanic acid esterChEBI
Registry NumbersSources
CAS:121807-10-1ChemIDplus