(25R)-Delta(4)-dafachronic acid
(2R,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
Molecular Identity
(25R)-Delta(4)-dafachronic acid
(2R,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
PubChem CID: 42628074
(25R)-Delta(4)-dafachronic acid is a cholestanoid that is (5alpha,25R)-cholest-4-en-26-oic acid substituted at position 3 by an oxo group. It is a conjugate acid of a (25R)-Delta(4)-dafachronate.
2D Structure
Properties
C27H42O3
Molecular Formula
414.60
Molecular Weight
g/mol
414.3134
Exact Mass
Da
7.1
XLogP
Above Lipinski threshold
54.4
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
3
H-Bond Acceptors
724
Complexity
SMILES
Canonical SMILES
SMILES: CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)CIsomeric SMILES
SMILES: C[C@H](CCC[C@@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)CSynonyms(20)
(25R)-Delta(4)-dafachronic acid3-oxo-4-cholestenoic acid309762-85-4(25R)-3-ketocholest-4-en-26-oic acidCholest-4-en-26-oic acid, 3-oxo(2R,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid(25R)-3-oxocholest-4-en-26-oic acid(14beta,17alpha,25R)-3-oxocholest-4-en-26-oic acidDL43-oxo-4-cholesten-26-oateorb3211611CHEMBL1232254SCHEMBL30049127CHEBI:716133-Oxo-4-cholesten-26-oic acid
Data from PubChem (NCBI)
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