CHEBI:175571 - 6beta-hydroxybudesonide

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 6beta-hydroxybudesonide
ChEBI ID CHEBI:175571
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H34O7
Net Charge 0
Average Mass 446.540
Monoisotopic Mass 446.23045
InChI InChI=1S/C25H34O7/c1-4-5-21-31-20-10-15-14-9-17(28)16-8-13(27)6-7-23(16,2)22(14)18(29)11-24(15,3)25(20,32-21)19(30)12-26/h6-8,14-15,17-18,20-22,26,28-29H,4-5,9-12H2,1-3H3/t14-,15-,17+,18-,20+,21?,22+,23-,24-,25+/m0/s1
InChIKey JBVVDXJXIDYDMF-GVTADUIWSA-N
SMILES O1[C@]2([C@@]3([C@]([C@]4([C@]([C@@H](O)C3)([C@@]5(C([C@H](O)C4)=CC(=O)C=C5)C)[H])[H])(C[C@]2(OC1CCC)[H])[H])C)C(=O)CO
ChEBI Ontology
Outgoing 6beta-hydroxybudesonide (CHEBI:175571) is a 21-hydroxy steroid (CHEBI:35344)
IUPAC Name
(1S,2S,4R,8S,9S,11S,12S,13R,19R)-11,19-dihydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
Manual Xref Database
31046529 ChemSpider
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Registry Number Type Source
88411-77-2 CAS Registry Number ChemIDplus