Tricolorin A

[(2S,3S,4R,5R,6S)-2-methyl-5-[(2S)-2-methylbutanoyl]oxy-6-[[(1S,3R,4S,5R,6R,8R,10S,22S,23R,24R)-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate

Also Known As: Tricolorin A|KST-1A2097|(2s,3s,4r,5r,6s)-2-methyl-6-{[(1s,3r,4s,5r,6r,8r,10s,22s,23r,24r)-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacos-26-yl]oxy}-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyltetrahydro-2h-pyran-2-yl]oxy}tetrahydro-2h-pyran-3,5-diyl(2s,2's)bis(2-methylbutanoate)(non-preferred name)|[(2S,3S,4R,5R,6S)-2-Methyl-5-[(2S)-2-methylbutanoyl]oxy-6-[[(1S,3R,4S,5R,6R,8R,10S,22S,23R,24R)-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate|(11)-Intramol. 1,3''-11-((O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-O-6-deoxy-2,4-bis-O-((2S)-2-methyl-1-oxobutyl)-alpha-L-manopyrannosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-6-deoxy-beta-D-galactopyranosyl)oxy)hexadecanoate|(11S)-Hydroxyhexadecanoic acid 11-O-alpha-L-rhamnopyranosyl-(1-3)-O-alpha-L-(2-O-(2S-methylbutyryl)-4-O-(2S-methylbutyryl))rhamnopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-beta-D-fucopyranoside-(1,3''-lactone)|(11S)-Intramol. 1,3''-11-((O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-O-6-deoxy-2,4-bis-O-((2S)-2-methyl-1-oxobutyl)-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-6-deoxy-beta-D-galactopyranosyl)oxy)hexadecanoate|Hexadecanoic acid, 11-((O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-O-6-deoxy-2,4-bis-O-((2S)-2-methyl-1-oxobutyl)-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-6-deoxy-beta-D-galactopyranosyl)oxy)-, intramol. 1,3''-ester, (11S)-

Molecular Formula	C50H86O21
Molecular Weight	1022.56616 g/mol
LogP	5.1
Topological Polar Surface Area	294.0 Ų
Hydrogen Bond Donors	7
Hydrogen Bond Acceptors	21
Rotatable Bonds	17
Exact Mass	1022.56616
Monoisotopic Mass	1022.56616
Heavy Atoms	71
Complexity	1610.0

Chemical Identifiers

CAS Number	1784-70-9
SMILES	CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H]([C@H](O[C@H](C2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)OC(=O)[C@@H](C)CC)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)OC(=O)[C@@H](C)CC)O[C@@H]5[C@H]([C@H]([C@H](O[C@H]5O1)C)O)O)CO)O
InChIKey	DWBKNMQALHFQLC-NAJXRQGXSA-N