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CHEBI:79753 - 3-aza-A-homocholest-4a-en-4-one

ChEBI IDCHEBI:79753
ChEBI Name3-aza-A-homocholest-4a-en-4-one
Stars
ASCII Name3-aza-A-homocholest-4a-en-4-one
DefinitionA member of the class of caprolactams resulting from the Beckmann rearrangement of the oxime derivative of cholest-4-en-3-one.
Last Modified28 August 2020
DownloadsMolfile
FormulaC27H45NO
Net Charge0
Average Mass399.663
Monoisotopic Mass399.35012
SMILES[H][C@@]12CCC3=CC(=O)NCC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CCCC(C)C
InChIInChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)22-11-12-23-21-10-9-20-17-25(29)28-16-15-26(20,4)24(21)13-14-27(22,23)5/h17-19,21-24H,6-16H2,1-5H3,(H,28,29)/t19-,21+,22-,23+,24+,26+,27-/m1/s1
InChIKeyFKEMOURCBNXSDQ-HZPUXBNGSA-N
ChEBI Ontology
Outgoing Relation(s)
3-aza-A-homocholest-4a-en-4-one (CHEBI:79753) has parent hydride cholestane (CHEBI:35516)
3-aza-A-homocholest-4a-en-4-one (CHEBI:79753) is a caprolactams (CHEBI:23000)
3-aza-A-homocholest-4a-en-4-one (CHEBI:79753) is a organic heterotetracyclic compound (CHEBI:38163)
3-aza-A-homocholest-4a-en-4-one (CHEBI:79753) is a semisynthetic derivative (CHEBI:72588)
IUPAC Name 
3-aza-4a-homocholest-4a-en-4-one
Synonyms  Source
(5aR,5bS,7aR,8R,10aS,10bS)-5a,7a-dimethyl-8-[(2R)-6-methylheptan-2-yl]-4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-tetradecahydrocyclopenta[5,6]naphtho[1,2-d]azepin-2(3H)-oneIUPAC
3-Aza-alpha-homocholest-4alpha-en-4-oneChemIDplus
Manual XrefsDatabases
C15251KEGG COMPOUND
Registry NumbersSources
Reaxys:4546174Reaxys
CAS:10062-39-2ChemIDplus