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CHEBI:181780 - (3R,5S,7R,9S,10S,12S,13R,17R)-17-((2R)-4-(3-(Hydroxymethyl)oxetan-2-yl)butan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol

ChEBI IDCHEBI:181780
ChEBI Name(3R,5S,7R,9S,10S,12S,13R,17R)-17-((2R)-4-(3-(Hydroxymethyl)oxetan-2-yl)butan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H46O5
Net Charge0
Average Mass450.660
Monoisotopic Mass450.33452
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC3OCC3CO)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C27H46O5/c1-15(4-7-23-16(13-28)14-32-23)19-5-6-20-25-21(12-24(31)27(19,20)3)26(2)9-8-18(29)10-17(26)11-22(25)30/h15-25,28-31H,4-14H2,1-3H3/t15-,16?,17+,18-,19-,20+,21+,22-,23?,24+,25+,26+,27-/m1/s1
InChIKeyPRQADQZRIHRYCH-XQVYDTGTSA-N
ChEBI Ontology
Outgoing Relation(s)
(3R,5S,7R,9S,10S,12S,13R,17R)-17-((2R)-4-(3-(Hydroxymethyl)oxetan-2-yl)butan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol (CHEBI:181780) is a cholestanoid (CHEBI:50401)
IUPAC Name 
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-4-[3-(hydroxymethyl)oxetan-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
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20148329ChemSpider