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CHEBI:181466 - [(3S,5S,9S,14S)-17-Acetyloxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;bromide

ChEBI IDCHEBI:181466
ChEBI Name[(3S,5S,9S,14S)-17-Acetyloxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;bromide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaBr.C35H60N2O4
Net Charge+1
Average Mass652.779
Monoisotopic Mass651.37310
SMILES[Br-].[H][C@@]12CCC3[C@]4([H])CC([N+]5(C)CCCCC5)C(OC(C)=O)C4(C)CC[C@]3([H])C1(C)CC([N+]1(C)CCCCC1)[C@@H](OC(C)=O)C2
InChIInChI=1S/C35H60N2O4.BrH/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36;/h26-33H,7-23H2,1-6H3;1H/q+2;/p-1/t26-,27?,28-,29-,30?,31?,32-,33?,34?,35?;/m0./s1
InChIKeyFUSSNJWODJHPKO-SYLMYVMHSA-M
ChEBI Ontology
Outgoing Relation(s)
[(3S,5S,9S,14S)-17-Acetyloxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;bromide (CHEBI:181466) is a steroid ester (CHEBI:47880)
IUPAC Name 
[(3S,5S,9S,14S)-17-acetyloxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;bromide
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