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(Q82644514)
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English
Ergosta-4,22-dien-3-one
chemical compound
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Statements
instance of
type of chemical entity
0 references
subclass of
ergostane steroid
1 reference
based on heuristic
inferred from SMILES
mass
396.339216028
dalton
1 reference
based on heuristic
inferred from SMILES
stereoisomer of
(8S,9S,10R,13R,14S,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
2 references
based on heuristic
inferred from InChIKey
based on heuristic
inferred from InChI
(1R,3aS,3bS,9aR,9bS,11aR)-1-[(2R,3E,5S)-5,6-dimethylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-one
2 references
based on heuristic
inferred from InChIKey
based on heuristic
inferred from InChI
(8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
1 reference
based on heuristic
inferred from InChI
chemical formula
C₂₈H₄₄O
1 reference
based on heuristic
inferred from SMILES
canonical SMILES
CC(C)C(C)C=CC(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
CC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
1 reference
based on heuristic
inferred from InChI
Identifiers
InChI
InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,17-20,23-26H,9-16H2,1-6H3/t19-,20+,23-,24+,25-,26-,27-,28+/m0/s1
0 references
InChIKey
OWYXOXZSAKVGHJ-WUYCRTRWSA-N
0 references
CAS Registry Number
4030-92-6
0 references
PubChem CID
54173984
2 references
stated in
PubChem
retrieved
26 December 2021
inferred from
InChIKey
matched by identifier from
InChIKey
InChIKey
OWYXOXZSAKVGHJ-WUYCRTRWSA-N
UniChem compound ID
26346950
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID00709521
0 references
DSSTOX compound identifier
DTXCID00660269
0 references
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