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

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

ChEBI Name 3α,12α-dihydroxy-5β-pregnan-20-one diacetate ChEBI ID CHEBI:79774 ChEBI ASCII Name 3alpha,12alpha-dihydroxy-5beta-pregnan-20-one diacetate Definition A steroid ester that is 5β-pregnane substituted by an oxo group at position 20 and acetoxy groups at positions 3 and 12. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C25H38O5 Net Charge 0 Average Mass 418.56620 Monoisotopic Mass 418.27192 InChI InChI=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 InChIKey VYZPGMGWYUEREY-LCLDLZHKSA-N SMILES CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)[C@H](C[C@H]23)OC(C)=O)C1 ChEBI Ontology Outgoing 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 Xref Database C15272 KEGG COMPOUND View more database links Registry Number Type Source 2341547 Reaxys Registry Number Reaxys Citation Type Source 15294445 PubMed citation Europe PMC Last Modified 11 March 2015