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CHEBI:79774 - 3α,12α-dihydroxy-5β-pregnan-20-one diacetate

ChEBI IDCHEBI:79774
ChEBI Name3α,12α-dihydroxy-5β-pregnan-20-one diacetate
Stars
ASCII Name3alpha,12alpha-dihydroxy-5beta-pregnan-20-one diacetate
DefinitionA steroid ester that is 5β-pregnane substituted by an oxo group at position 20 and acetoxy groups at positions 3 and 12.
Last Modified11 March 2015
DownloadsMolfile
FormulaC25H38O5
Net Charge0
Average Mass418.574
Monoisotopic Mass418.27192
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(C[C@H](OC(C)=O)[C@]4(C)[C@@H](C(C)=O)CC[C@]43[H])[C@@]1(C)CC[C@@H](OC(C)=O)C2
InChIInChI=1S/C25H38O5/c1-14(26)20-8-9-21-19-7-6-17-12-18(29-15(2)27)10-11-24(17,4)22(19)13-23(25(20,21)5)30-16(3)28/h17-23H,6-13H2,1-5H3/t17-,18-,19+,20-,21+,22+,23+,24+,25-/m1/s1
InChIKeyVYZPGMGWYUEREY-LCLDLZHKSA-N
ChEBI Ontology
Outgoing Relation(s)
3α,12α-dihydroxy-5β-pregnan-20-one diacetate (CHEBI:79774) has parent hydride 5β-pregnane (CHEBI:20674)
3α,12α-dihydroxy-5β-pregnan-20-one diacetate (CHEBI:79774) is a 20-oxo steroid (CHEBI:36885)
3α,12α-dihydroxy-5β-pregnan-20-one diacetate (CHEBI:79774) is a acetate ester (CHEBI:47622)
3α,12α-dihydroxy-5β-pregnan-20-one diacetate (CHEBI:79774) is a steroid ester (CHEBI:47880)
IUPAC Name 
(5β)-20-oxopregnane-3α,12α-diyl diacetate
Manual XrefsDatabases
C15272KEGG COMPOUND
Registry NumbersSources
Reaxys:2341547Reaxys
Citations