CHEBI:181171 - (1R,3aS,5aR,5bR,9S,11aR)-1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

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ChEBI Name (1R,3aS,5aR,5bR,9S,11aR)-1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
ChEBI ID CHEBI:181171
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C29H46O4
Net Charge 0
Average Mass 458.683
Monoisotopic Mass 458.33961
InChI InChI=1S/C29H46O4/c1-17(30)18-9-14-29(24(32)33)16-15-27(5)19(23(18)29)7-8-21-26(4)12-11-22(31)25(2,3)20(26)10-13-28(21,27)6/h18-23,31H,7-16H2,1-6H3,(H,32,33)/t18?,19?,20?,21?,22-,23?,26-,27+,28+,29-/m0/s1
InChIKey RVMPLOSJMIQORE-AZTZPUBISA-N
SMILES O[C@@H]1C(C2[C@@](C3[C@]([C@]4(C(C5[C@@](CC4)(CCC5C(=O)C)C(O)=O)CC3)C)(CC2)C)(CC1)C)(C)C
ChEBI Ontology
Outgoing (1R,3aS,5aR,5bR,9S,11aR)-1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (CHEBI:181171) is a oxo steroid (CHEBI:35789)
IUPAC Name
(1R,3aS,5aR,5bR,9S,11aR)-1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Manual Xref Database
22913194 ChemSpider
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