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CHEBI:31676 - hydrocortisone caproate

ChEBI IDCHEBI:31676
ChEBI Namehydrocortisone caproate
Stars
DefinitionThe 21-O-hexanoyl derivative of hydrocortisone.
Last Modified7 February 2018
DownloadsMolfile
FormulaC27H40O6
Net Charge0
Average Mass460.611
Monoisotopic Mass460.28249
SMILES[H][C@@]12CC[C@](O)(C(=O)COC(=O)CCCCC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@@]21C
InChIInChI=1S/C27H40O6/c1-4-5-6-7-23(31)33-16-22(30)27(32)13-11-20-19-9-8-17-14-18(28)10-12-25(17,2)24(19)21(29)15-26(20,27)3/h14,19-21,24,29,32H,4-13,15-16H2,1-3H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1
InChIKeyXZSVYVIYKBHVMV-FOMYWIRZSA-N
Roles Classification
Biological Role:
hormone  Originally referring to an endogenous compound that is formed in specialized organ or group of cells and carried to another organ or group of cells, in the same organism, upon which it has a specific regulatory function, the term is now commonly used to include non-endogenous, semi-synthetic and fully synthetic analogues of such compounds.
ChEBI Ontology
Outgoing Relation(s)
hydrocortisone caproate (CHEBI:31676) has functional parent cortisol (CHEBI:17650)
hydrocortisone caproate (CHEBI:31676) has parent hydride pregnane (CHEBI:8386)
hydrocortisone caproate (CHEBI:31676) is a 11β-hydroxy steroid (CHEBI:35346)
hydrocortisone caproate (CHEBI:31676) is a 17α-hydroxy steroid (CHEBI:35342)
hydrocortisone caproate (CHEBI:31676) is a 20-oxo steroid (CHEBI:36885)
hydrocortisone caproate (CHEBI:31676) is a 3-oxo-Δ4 steroid (CHEBI:47909)
hydrocortisone caproate (CHEBI:31676) is a cortisol ester (CHEBI:23396)
hydrocortisone caproate (CHEBI:31676) is a glucocorticoid (CHEBI:24261)
hydrocortisone caproate (CHEBI:31676) is a hexanoate ester (CHEBI:87656)
hydrocortisone caproate (CHEBI:31676) is a tertiary α-hydroxy ketone (CHEBI:139592)
IUPAC Name 
11β,17-dihydroxy-3,20-dioxopregn-4-en-21-yl hexanoate
Synonyms  Source
Hydrocortisone caproateKEGG COMPOUND
[2-(11,17-Dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl]hexanoateKEGG COMPOUND
11beta,17,21-Trihydroxypregn-4-ene-3,20-dione 21-hexanoateChemIDplus
Manual XrefsDatabases
C13422KEGG COMPOUND
LMST02030129LIPID MAPS
D09796KEGG DRUG
Registry NumbersSources
Beilstein:3020664Beilstein
CAS:3593-96-2KEGG COMPOUND
CAS:3593-96-2ChemIDplus