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

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
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
ChEBI ID CHEBI:181780
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H46O5
Net Charge 0
Average Mass 450.660
Monoisotopic Mass 450.33452
InChI InChI=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
InChIKey PRQADQZRIHRYCH-XQVYDTGTSA-N
SMILES O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC5OCC5CO)C)[H])[H])C
ChEBI Ontology
Outgoing (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
Manual Xref Database
20148329 ChemSpider
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