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CHEBI:90861 - calcipotriol hydrate

ChEBI IDCHEBI:90861
ChEBI Namecalcipotriol hydrate
Stars
DefinitionA hydrate that is the monohydrate form of calcipotriol. It is used in combination with betamethasone dipropionate, a corticosteroid, for the topical treatment of plaque psoriasis in adult patients.
Last Modified7 January 2016
SubmitterSteve
DownloadsMolfile
FormulaC27H40O3.H2O
Net Charge0
Average Mass430.629
Monoisotopic Mass430.30831
SMILESO.[H][C@@]12CC[C@]([H])([C@H](C)/C=C/[C@@H](O)C3CC3)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
InChIInChI=1S/C27H40O3.H2O/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2;/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3;1H2/b13-6+,19-7+,21-10-;/t17-,22-,23-,24+,25-,26+,27-;/m1./s1
InChIKeyXBKHACNRWFKJNC-MANNPBRJSA-N
Roles Classification
Application:
antipsoriatic  A drug used to treat psoriasis.
ChEBI Ontology
Outgoing Relation(s)
calcipotriol hydrate (CHEBI:90861) has part calcipotriol (CHEBI:50749)
calcipotriol hydrate (CHEBI:90861) has role antipsoriatic (CHEBI:50748)
calcipotriol hydrate (CHEBI:90861) is a hydrate (CHEBI:35505)
Incoming Relation(s)
Enstilar (CHEBI:90855) has part calcipotriol hydrate (CHEBI:90861)
IUPAC Name 
(1S,3R,5Z,7E,22E,24S)-26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraene-1,3,24-triol hydrate
Synonyms  Source
calcipotriene monohydrateChEBI
calcipotriene hydrateChEBI
Calcipotriol monohydrateKEGG DRUG
Manual XrefsDatabases
D10198KEGG DRUG
DB02300DrugBank
ES2272198Patent
US7507865Patent
US2008167505Patent
WO9415912Patent
EP0679154Patent
US5763426Patent
Registry NumbersSources
Reaxys:13602551Reaxys
CAS:147657-22-5ChemIDplus
Citations