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CHEBI:181330 - (3R,5R,6S,9S,10R,13R,17R)-17-((R)-5-Ethoxy-5-oxopentan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,6-diyl diacetate

ChEBI IDCHEBI:181330
ChEBI Name(3R,5R,6S,9S,10R,13R,17R)-17-((R)-5-Ethoxy-5-oxopentan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,6-diyl diacetate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H48O6
Net Charge0
Average Mass504.708
Monoisotopic Mass504.34509
SMILES[H][C@@]12CC(OC(C)=O)[C@]3([H])CC(OC(C)=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CCC(=O)OCC
InChIInChI=1S/C30H48O6/c1-7-34-28(33)11-8-18(2)23-9-10-24-22-17-27(36-20(4)32)26-16-21(35-19(3)31)12-14-30(26,6)25(22)13-15-29(23,24)5/h18,21-27H,7-17H2,1-6H3/t18-,21?,22+,23-,24+,25+,26+,27?,29-,30-/m1/s1
InChIKeyCIICTINKDWKIAB-YSZYODCOSA-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,6S,9S,10R,13R,17R)-17-((R)-5-Ethoxy-5-oxopentan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,6-diyl diacetate (CHEBI:181330) is a bile acid (CHEBI:3098)
IUPAC Name 
ethyl (4R)-4-[(5R,8S,9S,10R,13R,14S,17R)-3,6-diacetyloxy-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