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CHEBI:181842 - (3S,5R,7R,8R,9S,10S,13S,14S,16R,17R)-17-((2R)-7-Acetoxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,16-triyl triacetate

ChEBI IDCHEBI:181842
ChEBI Name(3S,5R,7R,8R,9S,10S,13S,14S,16R,17R)-17-((2R)-7-Acetoxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,16-triyl triacetate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H56O8
Net Charge0
Average Mass604.825
Monoisotopic Mass604.39752
SMILES[H][C@]12CC(OC(C)=O)CCC1(C)[C@@]1([H])CCC3(C)[C@@H](C(C)CCCC(C)COC(C)=O)C(OC(C)=O)C[C@@]3([H])[C@]1([H])C(OC(C)=O)C2
InChIInChI=1S/C35H56O8/c1-20(19-40-22(3)36)10-9-11-21(2)33-31(43-25(6)39)18-29-32-28(13-15-35(29,33)8)34(7)14-12-27(41-23(4)37)16-26(34)17-30(32)42-24(5)38/h20-21,26-33H,9-19H2,1-8H3/t20?,21?,26-,27?,28+,29+,30?,31?,32-,33+,34?,35?/m1/s1
InChIKeyFQSTXEWGPYKNPY-LGDNUXSVSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
(3S,5R,7R,8R,9S,10S,13S,14S,16R,17R)-17-((2R)-7-Acetoxy-6-methylheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,16-triyl triacetate (CHEBI:181842) is a bile acid (CHEBI:3098)
IUPAC Name 
[2-methyl-6-[(5R,8R,9S,14S,17R)-3,7,16-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] acetate