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CHEBI:201520 - Doramectin aglycone

ChEBI IDCHEBI:201520
ChEBI NameDoramectin aglycone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H50O8
Net Charge0
Average Mass610.788
Monoisotopic Mass610.35057
SMILESCC1=CCC2CC(CC3(C=CC(C)C(C4CCCCC4)O3)O2)OC(=O)C2C=C(C)C(O)C3OCC(=CC=CC(C)C1O)C23O
InChIInChI=1S/C36H50O8/c1-21-9-8-12-26-20-41-33-31(38)24(4)17-29(36(26,33)40)34(39)42-28-18-27(14-13-22(2)30(21)37)43-35(19-28)16-15-23(3)32(44-35)25-10-6-5-7-11-25/h8-9,12-13,15-17,21,23,25,27-33,37-38,40H,5-7,10-11,14,18-20H2,1-4H3
InChIKeySHRUSRJMZSPNGG-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
Doramectin aglycone (CHEBI:201520) is a diterpene lactone (CHEBI:49193)
IUPAC Name 
(1'R,2R,3S,4'S,6S,8'R,10'Z,12'S,13'S,14'Z,20'R,21'R,24'S)-2-cyclohexyl-12',21',24'-trihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one