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CHEBI:181328 - Ethyl (R)-4-((5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate

ChEBI IDCHEBI:181328
ChEBI NameEthyl (R)-4-((5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H40O5
Net Charge0
Average Mass432.601
Monoisotopic Mass432.28757
SMILES[H][C@@]12CC(=O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)OCC)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C26H40O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-16,18-21,24,28H,5-14H2,1-4H3/t15-,16+,18-,19+,20+,21-,24+,25+,26-/m1/s1
InChIKeySXNROIKPQUADKR-CYHKELSUSA-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)
Ethyl (R)-4-((5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate (CHEBI:181328) is a bile acid (CHEBI:3098)
IUPAC Name 
ethyl (4R)-4-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate