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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3-aza-A-homocholest-4a-en-4-one
ChEBI ID CHEBI:79753
ChEBI ASCII Name 3-aza-A-homocholest-4a-en-4-one
Definition A member of the class of caprolactams resulting from the Beckmann rearrangement of the oxime derivative of cholest-4-en-3-one.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C27H45NO
Net Charge 0
Average Mass 399.65230
Monoisotopic Mass 399.35012
InChI InChI=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
InChIKey FKEMOURCBNXSDQ-HZPUXBNGSA-N
SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)NCC[C@]4(C)[C@H]3CC[C@]12C
ChEBI Ontology
Outgoing 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 Sources
(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)-one IUPAC
3-Aza-alpha-homocholest-4alpha-en-4-one ChemIDplus
Manual Xref Database
C15251 KEGG COMPOUND
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Registry Numbers Types Sources
10062-39-2 CAS Registry Number ChemIDplus
4546174 Reaxys Registry Number Reaxys
Last Modified
28 August 2020
General Comment
2015-03-03 Journal of Organic Chemistry, 1981, 46(7), 1442 - 1446.