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CHEBI:94453 - acetic acid [(3S,5S,9S,14S)-17-acetyloxy-10,13-dimethyl-2,16-bis(1-methyl-1-piperidin-1-iumyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

Default Structure
ChEBI IDCHEBI:94453
ChEBI Nameacetic acid [(3S,5S,9S,14S)-17-acetyloxy-10,13-dimethyl-2,16-bis(1-methyl-1-piperidin-1-iumyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester
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DownloadsMolfile
FormulaC35H60N2O4
Net Charge+2
Average Mass572.875
Monoisotopic Mass572.45421
SMILESCC(=O)OC1C([N+]2(C)CCCCC2)C[C@H]2C3CC[C@H]4C[C@H](OC(C)=O)C([N+]5(C)CCCCC5)CC4(C)[C@H]3CCC12C
InChIInChI=1S/C35H60N2O4/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/q+2/t26-,27?,28-,29-,30?,31?,32-,33?,34?,35?/m0/s1
InChIKeyGVEAYVLWDAFXET-PLEMNMNKSA-N
ChEBI Ontology
Outgoing Relation(s)
acetic acid [(3S,5S,9S,14S)-17-acetyloxy-10,13-dimethyl-2,16-bis(1-methyl-1-piperidin-1-iumyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester (CHEBI:94453) is a steroid ester (CHEBI:47880)
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