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CHEBI:181974 - (3R,5R,6R,7S,9S,10R,13R,17R)-17-((R)-5-Ethoxy-5-oxopentan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triyl triacetate

ChEBI IDCHEBI:181974
ChEBI Name(3R,5R,6R,7S,9S,10R,13R,17R)-17-((R)-5-Ethoxy-5-oxopentan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triyl triacetate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H50O8
Net Charge0
Average Mass562.744
Monoisotopic Mass562.35057
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCC(=O)OCC)[C@@]1(C)CC[C@]1([H])[C@@]3(C)CCC(OC(C)=O)C[C@@]3([H])C(OC(C)=O)C(OC(C)=O)[C@@]21[H]
InChIInChI=1S/C32H50O8/c1-8-37-27(36)12-9-18(2)23-10-11-24-28-25(14-16-31(23,24)6)32(7)15-13-22(38-19(3)33)17-26(32)29(39-20(4)34)30(28)40-21(5)35/h18,22-26,28-30H,8-17H2,1-7H3/t18-,22?,23-,24+,25+,26+,28+,29?,30?,31-,32-/m1/s1
InChIKeyGGQRYMZUAIWDDB-PXHYJJPYSA-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)
(3R,5R,6R,7S,9S,10R,13R,17R)-17-((R)-5-Ethoxy-5-oxopentan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triyl triacetate (CHEBI:181974) is a bile acid (CHEBI:3098)
IUPAC Name 
ethyl (4R)-4-[(5R,8S,9S,10R,13R,14S,17R)-3,6,7-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]pentanoate