CHEBI:231471 - (1S,3bR,4R,5aR,9aR,9bR,11aS)-1-[(4R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-1,4-dihydroxybutan-2-yl]-3b,6,6,9a,11a-pentamethyl-7-oxo-1H,2H,3bH,4H,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-yl acetate

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ChEBI Name (1S,3bR,4R,5aR,9aR,9bR,11aS)-1-[(4R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-1,4-dihydroxybutan-2-yl]-3b,6,6,9a,11a-pentamethyl-7-oxo-1H,2H,3bH,4H,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-yl acetate
ChEBI ID CHEBI:231471
ChEBI ASCII Name (1S,3bR,4R,5aR,9aR,9bR,11aS)-1-[(4R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-1,4-dihydroxybutan-2-yl]-3b,6,6,9a,11a-pentamethyl-7-oxo-1H,2H,3bH,4H,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-yl acetate
Stars This entity has been manually annotated by a third party.
Submitter Kristian Axelsen
Supplier Information
Download Molfile XML SDF
Formula C32H48O6
Net Charge 0
Average Mass 528.730
Monoisotopic Mass 528.34509
InChI InChI=1S/C32H48O6/c1-18(34)37-26-16-24-28(2,3)25(36)12-14-31(24,7)23-11-13-30(6)20(9-10-22(30)32(23,26)8)19(17-33)15-21(35)27-29(4,5)38-27/h10,12,14,19-21,23-24,26-27,33,35H,9,11,13,15-17H2,1-8H3/t19?,20-,21+,23+,24-,26+,27-,30-,31+,32-/m0/s1
InChIKey WWUAPUNRXYKGPI-ILYBAXELSA-N
SMILES C1=CC(C([C@]2([C@]1([C@@]3([C@@]([C@@H](C2)OC(C)=O)(C=4[C@@](CC3)([C@@](CC4)(C(CO)C[C@H]([C@H]5C(C)(C)O5)O)[H])C)C)[H])C)[H])(C)C)=O
ChEBI Ontology
Outgoing (1S,3bR,4R,5aR,9aR,9bR,11aS)-1-[(4R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-1,4-dihydroxybutan-2-yl]-3b,6,6,9a,11a-pentamethyl-7-oxo-1H,2H,3bH,4H,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-yl acetate (CHEBI:231471) is a acetate ester (CHEBI:47622)
(1S,3bR,4R,5aR,9aR,9bR,11aS)-1-[(4R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-1,4-dihydroxybutan-2-yl]-3b,6,6,9a,11a-pentamethyl-7-oxo-1H,2H,3bH,4H,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-yl acetate (CHEBI:231471) is a epoxide (CHEBI:32955)
(1S,3bR,4R,5aR,9aR,9bR,11aS)-1-[(4R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-1,4-dihydroxybutan-2-yl]-3b,6,6,9a,11a-pentamethyl-7-oxo-1H,2H,3bH,4H,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-yl acetate (CHEBI:231471) is a organic heteropentacyclic compound (CHEBI:38164)
(1S,3bR,4R,5aR,9aR,9bR,11aS)-1-[(4R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-1,4-dihydroxybutan-2-yl]-3b,6,6,9a,11a-pentamethyl-7-oxo-1H,2H,3bH,4H,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-yl acetate (CHEBI:231471) is a tetracyclic triterpenoid (CHEBI:26893)
Synonym Source
(1S,3bR,4R,5aR,9aR,9bR,11aS)-1-[(4R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-1,4-dihydroxybutan-2-yl]-3b,6,6,9a,11a-pentamethyl-7-oxo-1H,2H,3bH,4H,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-yl acetate UniProt
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