Cholylhistamine

(4R)-N-[2-(1H-imidazol-5-yl)ethyl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide

Also Known As: Cholylhistamine|Histaminamid v. Cholsaeure|KST-1A4559|(3|A,5|A,7|A,12|A)-3,7,12-trihydroxy-n-[2-(1h-imidazol-5-yl)ethyl]cholan-24-amide|3,7,12-trihydroxy-cholan-24-oic acid 2-(1(3)H-imidazol-4-yl)-ethylamide|3,7,12-Trihydroxy-N-[2-(1H-imidazol-5-yl)ethyl]cholan-24-imidic acid|Cholestan-24-amide, 3,7,12-trihydroxy-N-(2-(1H-imidazol-5-yl)ethyl)-, (3alpha,7alpha,12alpha)-|(4R)-N-[2-(1H-imidazol-5-yl)ethyl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide|(4R)-N-[2-(3H-imidazol-4-yl)ethyl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide|3alpha,7alpha,12alpha-Trihydroxy-N-[2-(1H-imidazol-5-yl)ethyl]-5beta-cholan-24-imidic acid

Molecular Formula	C29H47N3O4
Molecular Weight	501.35666 g/mol
LogP	3.5
Topological Polar Surface Area	118.0 Ų
Hydrogen Bond Donors	5
Hydrogen Bond Acceptors	5
Rotatable Bonds	7
Exact Mass	501.35666
Monoisotopic Mass	501.35666
Heavy Atoms	36
Complexity	796.0

Chemical Identifiers

CAS Number	39897-14-8
SMILES	C[C@H](CCC(=O)NCCC1=CN=CN1)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)O)C
InChIKey	RZLDSBTXXJRIRU-OLVWRROUSA-N