Cholest-5-en-3beta-yl thiocyanate
[(3S,8S,9S,10R,13R,14S,17R)-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-3-yl] thiocyanate
Also Known As: 4,4-Dimethyl-cholesterol|3beta-Cholesteryl thiocyanate|(3|A)-cholest-5-en-3-yl thiocyanate|KST-1A1497|A)-cholest-5-en-3-yl thiocyanate|Cholest-5-en-3beta-yl thiocyanate|J3.468.354I|CHOLEST-5-ENE-3-THIOL,CYANATE, (3B)- (9CI)|[(3S,8S,9S,10R,13R,14S,17R)-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-3-yl] thiocyanate|{[(1R,3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]sulfanyl}formonitrile
| Molecular Formula | C28H45NS |
|---|---|
| Molecular Weight | 427.32727 g/mol |
| LogP | 9.9 |
| Topological Polar Surface Area | 49.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 6 |
| Exact Mass | 427.32727 |
| Monoisotopic Mass | 427.32727 |
| Heavy Atoms | 30 |
| Complexity | 701.0 |
Chemical Identifiers
| CAS Number | 14745-89-2 |
|---|---|
| SMILES | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)SC#N)C)C |
| InChIKey | PFFFOIVMEXOESX-PXBBAZSNSA-N |
Product Overview
Cholest-5-en-3beta-yl thiocyanate (CAS 14745-89-2), with molecular formula C28H45NS and molecular weight 427.32727 g/mol. IUPAC: [(3S,8S,9S,10R,13R,14S,17R)-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-3-yl] thiocyanate.