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(Q77374809)
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English
Ergosta-7,22-diene-3-one
bioactive natural product
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Statements
instance of
type of chemical entity
0 references
subclass of
17-(5,6-Dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
1 reference
based on heuristic
inferred from SMILES
mass
396.339216028
dalton
1 reference
based on heuristic
inferred from isomeric SMILES
stereoisomer of
(5R,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
1 reference
based on heuristic
inferred from InChIKey
(5R,9R,10S,13R,14R,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
2 references
based on heuristic
inferred from InChIKey
based on heuristic
inferred from InChI
(5R,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
1 reference
based on heuristic
inferred from InChI
5alpha-Ergosta-7,22-diene-3-one
1 reference
based on heuristic
inferred from InChI
chemical formula
C₂₈H₄₄O
0 references
canonical SMILES
O=C1CCC2(C)C3C(=CCC2C1)C4CCC(C(C=CC(C)C(C)C)C)C4(C)CC3
0 references
isomeric SMILES
CC(C)C(C)C=C[C@@H](C)[C@H]1CC[C@H]2C3=CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
0 references
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/h7-8,10,18-21,24-26H,9,11-17H2,1-6H3/t19?,20-,21?,24-,25+,26+,27+,28-/m1/s1
0 references
InChIKey
AHWOEMBXZXGDBQ-LYDJHEMHSA-N
2 references
stated in
PubChem
PubChem CID
129685482
language of work or name
English
stated in
Natural Product Atlas
PubChem CID
129685482
language of work or name
English
PubChem CID
129685482
2 references
stated in
PubChem
PubChem CID
129685482
language of work or name
English
matched by identifier from
InChIKey
InChIKey
AHWOEMBXZXGDBQ-LYDJHEMHSA-N
ChEBI ID
203009
mapping relation type
exact match
1 reference
matched by identifier from
International Chemical Identifier
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/h7-8,10,18-21,24-26H,9,11-17H2,1-6H3/t19?,20-,21?,24-,25+,26+,27+,28-/m1/s1
UniChem compound ID
161710974
1 reference
stated in
UniChem
Natural Product Atlas ID
NPA005892
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
AHWOEMBXZXGDBQ-LYDJHEMHSA-N
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