Einecs 253-563-1

3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10-(hydroxymethyl)-3-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Also Known As: EINECS 253-563-1|(3beta,5beta)-3-((O-beta-D-glucopyranosyl-(1.6)-O-beta-D-glucopyranosyl-(1.4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy)-5,14,19-trihydroxycard-20(22)enolide|(3beta5beta)-3-[(O-beta-D-glucopyranosyl-(1.fwdarw.6)-O-beta-D-glucopyranosyl-(1.fwdarw.4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy]-5,14,19-trihydroxycard-20(22)enolide|(3I(2),5I(2))-3-[(O-I(2)-D-Glucopyranosyl-(1a6)-O-I(2)-D-glucopyranosyl-(1a4)-2,6-dideoxy-3-O-methyl-I(2)-D-ribo-hexopyranosyl)oxy]-5,14,19-trihydroxycard-20(22)-enolide|3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10-(hydroxymethyl)-3-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Molecular Formula	C42H66O19
Molecular Weight	874.4198 g/mol
LogP	-2.1249
Topological Polar Surface Area	293.21 Ų
Hydrogen Bond Donors	10
Hydrogen Bond Acceptors	19
Rotatable Bonds	11
Exact Mass	874.4198
Monoisotopic Mass	874.4198
Heavy Atoms	61
Complexity	1600.486

Chemical Identifiers

CAS Number	37597-55-0
SMILES	C[C@H]1[C@@H]([C@@H](C[C@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)CO)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O)O)O)O