CHEBI:31665 - Halopredone acetate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name Halopredone acetate
ChEBI ID CHEBI:31665
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formulae C25H29BrF2O7
C25H29BrF2O7
Net Charge 0
Average Mass 559.395
Monoisotopic Mass 558.10647
InChI InChI=1S/C25H29BrF2O7/c1-12(29)34-11-21(33)24(35-13(2)30)6-5-14-15-7-18(27)16-8-19(31)17(26)9-23(16,4)25(15,28)20(32)10-22(14,24)3/h8-9,14-15,18,20,32H,5-7,10-11H2,1-4H3/t14-,15-,18+,20-,22-,23-,24-,25-/m0/s1
InChIKey YCISZOVUHXIOFY-HKXOFBAYSA-N
SMILES F[C@@]12[C@]([C@]3([C@@](C[C@@H]1O)(C)[C@](CC3)(C(COC(C)=O)=O)OC(C)=O)[H])(C[C@H](C=4[C@]2(C)C=C(C(C4)=O)Br)F)[H]
ChEBI Ontology
Outgoing Halopredone acetate (CHEBI:31665) is a organic molecular entity (CHEBI:50860)
Synonyms Sources
alopredone DrugCentral
haloart DrugCentral
Halopredone acetate KEGG COMPOUND
THS-201 DrugCentral
Manual Xrefs Databases
1354 DrugCentral
D01743 KEGG DRUG
View more database links
Registry Number Type Source
57781-14-3 CAS Registry Number KEGG COMPOUND
Last Modified
22 February 2017