Estriol-16alpha-glucuronyl-6-aminobutyl-ethyl-isoluminol

(2S,3S,4S,5R,6R)-6-[[(13S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-N-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]-3,4,5-trihydroxyoxane-2-carboxamide

Also Known As: E3-16-G-Abei|Estriol-16alpha-glucuronyl-6-aminobutyl-ethyl-isoluminol|(2S,3S,4S,5R,6R)-6-[[(13S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-N-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]-3,4,5-trihydroxyoxane-2-carboxamide|beta-D-Glucopyranosiduronamide, (16alpha,17beta)-3,17-dihydroxyestra-1,3,5(10)-trien-16-yl N-(4-(ethyl(1,2,3,4-tetrahydro-1,4-dioxo-6-phthalazinyl)amino)butyl)-

Molecular Formula	C38H50N4O10
Molecular Weight	722.3527 g/mol
LogP	2.8
Topological Polar Surface Area	210.0 Ų
Hydrogen Bond Donors	8
Hydrogen Bond Acceptors	11
Rotatable Bonds	10
Exact Mass	722.3527
Monoisotopic Mass	722.3527
Heavy Atoms	52
Complexity	1310.0

Chemical Identifiers

CAS Number	76648-58-3
SMILES	CCN(CCCCNC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC3C4CCC5=C(C4CC[C@@]3([C@@H]2O)C)C=CC(=C5)O)O)O)O)C6=CC7=C(C=C6)C(=O)NNC7=O
InChIKey	AVLRROMPAUCUCH-FHVVNJAGSA-N