2-Methoxyestrone 3-glucuronide

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid

Also Known As: 2-Methoxyestrone 3-glucuronide|2-Methoxyestrone-3-glucuronide|2-MeOE1 3G|2-methoxyestrone 3-glucosiduronic acid|2-methoxyestrone-3-glucuronoside|2-methoxyestrone 3-O-glucuronide|2-methoxyestrone 3-beta-glucuronide|2-methoxyestrone 3-beta-D-glucuronide|2-methoxyestrone 3-O-(beta-D-glucuronide)|J2.773.451K|2-methoxyestrone 3-O-(beta-D-glucuronic acid)|2-methoxy,3-hydroxy-estra-1,3,5(10)-trien-17-one 3-D-glucuronide|Dotriacontane,6,6,12,12,21,21,27,27-octamethyl|(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid|beta-D-Glucopyranosiduronic acid, 2-methoxy-17-oxoestra-1,3,5(10)-trien-3-yl|2-Methoxy-17-oxoestra-1(10),2,4-trien-3-yl hexopyranosiduronic acid|2-methoxy-17-oxoestra-1(10),2,4-trien-3-yl beta-D-glucopyranosiduronic acid|2-Methoxy-17-oxoestra-1,3,5(10)-triene-3beta-yl beta-D-glucopyranosiduronic acid|(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(((8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta(a)phenanthren-3-yl)oxy)oxane-2-carboxylic acid|(2S,3S,4S,5R,6S)-6-{[(3aS,3bR,9bS,11aS)-8-methoxy-11a-methyl-1-oxo-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Molecular Formula	C25H32O9
Molecular Weight	476.20462 g/mol
LogP	2.0
Topological Polar Surface Area	143.0 Ų
Hydrogen Bond Donors	4
Hydrogen Bond Acceptors	9
Rotatable Bonds	4
Exact Mass	476.20462
Monoisotopic Mass	476.20462
Heavy Atoms	34
Complexity	803.0

Chemical Identifiers

CAS Number	25577-70-2
SMILES	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChIKey	NZTHZDNDYACBSX-FJNWEKAQSA-N