N-epsilon-lithocholyllysine

(2S)-2-amino-6-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid

Also Known As: N-epsilon-Lithocholyllysine|Lithocholyl-epsilon-L-lysine|1-phenyl-5-methyl-2-hexyn-1-one|N~6~-(3,24-Dihydroxycholan-24-ylidene)lysine|n6-[(3|A,5|A)-3-hydroxy-24-oxocholan-24-yl]-l-lysine|(2S)-2-amino-6-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid|L-Lysine, N6-[(3a,5b)-3-hydroxy-24-oxocholan-24-yl]-|N~6~-(3alpha,24-Dihydroxy-5beta-cholan-24-ylidene)-L-lysine|L-Lysine, N6-((3alpha,5beta)-3-hydroxy-24-oxocholan-24-yl)-|L-Lysine, N6-[(3a,5b)-3-hydroxy-24-oxocholan-24-yl]- (9CI)|N6-((R)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)-L-lysine

Molecular Formula	C30H52N2O4
Molecular Weight	504.3927 g/mol
LogP	3.5
Topological Polar Surface Area	113.0 Ų
Hydrogen Bond Donors	4
Hydrogen Bond Acceptors	5
Rotatable Bonds	10
Exact Mass	504.3927
Monoisotopic Mass	504.3927
Heavy Atoms	36
Complexity	789.0

Chemical Identifiers

CAS Number	35554-26-8
SMILES	C[C@H](CCC(=O)NCCCC[C@@H](C(=O)O)N)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C
InChIKey	SOAQBBCJNVBHNR-FGUUPDTHSA-N