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

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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
ChEBI ID CHEBI:182733
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H48O6
Net Charge 0
Average Mass 504.708
Monoisotopic Mass 504.34509
InChI InChI=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
InChIKey KHPHCSMHVCKXMH-AIKZPMLVSA-N
SMILES O([C@@H]1[C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCCOC(=O)C)C)[H])(CC3)C)[H])(C1)[H])[H])(CC[C@@H](OC(=O)C)C2)C)[H])C(=O)C
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing (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