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CHEBI:182733 - (3R,5R,6S,9S,10R,13R,17R)-17-((R)-5-Acetoxypentan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,6-diyl diacetate

ChEBI IDCHEBI:182733
ChEBI Name(3R,5R,6S,9S,10R,13R,17R)-17-((R)-5-Acetoxypentan-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@@]12C[C@H](OC(C)=O)[C@]3([H])C[C@H](OC(C)=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CCCOC(C)=O
InChIInChI=1S/C30H48O6/c1-18(8-7-15-34-19(2)31)24-9-10-25-23-17-28(36-21(4)33)27-16-22(35-20(3)32)11-13-30(27,6)26(23)12-14-29(24,25)5/h18,22-28H,7-17H2,1-6H3/t18-,22-,23+,24-,25+,26+,27+,28+,29-,30-/m1/s1
InChIKeyKHPHCSMHVCKXMH-AIKZPMLVSA-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-Acetoxypentan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,6-diyl diacetate (CHEBI:182733) is a bile acid (CHEBI:3098)
IUPAC Name 
[(4R)-4-[(3R,5R,6S,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]pentyl] acetate