Cholesteryl gamma-aminobutyrate
4-[[(3S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]amino]butanoic acid
Also Known As: Cholesteryl GABA|Cholesteryl gamma-aminobutyrate|Cholest-5-en-3-ol (3beta)-, 4-aminobutanoate|4-[(3-Hydroxycholest-5-en-4-yl)amino]butanoic acid|4-[[(3S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]amino]butanoic acid|4-{[(8xi,9xi,14xi,17R)-3beta-Hydroxycholest-5-en-4-yl]amino}butanoic acid
| Molecular Formula | C31H53NO3 |
|---|---|
| Molecular Weight | 487.40256 g/mol |
| LogP | 5.3 |
| Topological Polar Surface Area | 69.6 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 10 |
| Exact Mass | 487.40256 |
| Monoisotopic Mass | 487.40256 |
| Heavy Atoms | 35 |
| Complexity | 777.0 |
Chemical Identifiers
| CAS Number | 89210-68-4 |
|---|---|
| SMILES | C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4NCCCC(=O)O)O)C)C |
| InChIKey | XKAKGVWSPKWVGH-RLXQBPMMSA-N |
Product Overview
Cholesteryl gamma-aminobutyrate (CAS 89210-68-4), with molecular formula C31H53NO3 and molecular weight 487.40256 g/mol. IUPAC: 4-[[(3S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]amino]butanoic acid.
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