Dthpsad

methyl (3S,4R,4aR)-7-[(5R,6S,10aR)-1,9-dihydroxy-10a-methoxycarbonyl-6-methyl-5-(oxan-2-yloxy)-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-3-methyl-4-(oxan-2-yloxy)-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate

Also Known As: Dthpsad|5-Di-(2 -tetrahydropyranyl)SAD|J1.348.446E|5-Di-(2'-tetrahydropyranosyl)secalonic acid D|5,5'-Bis(2'-tetrahydropyranosyl)secalonic acid D|dimethyl(5r,5'r,6s,6's,10ar,10a'r)-1,1',9,9'-tetrahydroxy-6,6'-dimethyl-8,8'-dioxo-5,5'-bis(tetrahydro-2h-pyran-2-yloxy)-5,5',6,6',7,7',8,8'-octahydro-10ah,10a'h-2,2'-bixanthene-10a,10a'-dicarboxylate|(3S,3 S,4 R,4 aR)-2,2 ,3,3 ,4,4 ,9,9 -Octahydro-1,1 ,8,8 -tetrahydroxy-3alpha,3 -dimethyl-4beta,4 -di(tetrahydro-2H-pyran-2-yloxy)-9,9 -dioxo(7,7 -bi-4aH-xanthene)-4abeta,4 a-dicarboxylic acid dimethyl ester|(7,7'-Bi-4aH-xanthene)-4a,4'a-dicarboxylic acid, 2,2',3,3',4,4',9,9'-octahydro-1,1',8,8'-tetrahydroxy-3,3'-dimethyl-9,9'-dioxo-4,4'-bis((tetrahydro-2H-pyran-2-yl)oxy)-, dimethyl ester, (3S-(3alpha,4beta,4abeta,7(3'R*,4'S*,4'aR*)))-|10a,10'a-dimethyl (5R,5'R,6S,6'S,10aR,10'aR)-1,1',8,8'-tetrahydroxy-6,6'-dimethyl-5,5'-bis(oxan-2-yloxy)-9,9'-dioxo-5H,5'H,6H,6'H,7H,7'H,9H,9'H,10aH,10'aH-[2,2'-bixanthene]-10a,10'a-dicarboxylate|methyl (3S,4R,4aR)-7-[(5R,6S,10aR)-1,9-dihydroxy-10a-methoxycarbonyl-6-methyl-5-(oxan-2-yloxy)-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-8,9-dihydroxy-3-methyl-4-(oxan-2-yloxy)-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate

Molecular Formula	C42H46O16
Molecular Weight	806.27856 g/mol
LogP	4.8
Topological Polar Surface Area	223.0 Ų
Hydrogen Bond Donors	4
Hydrogen Bond Acceptors	16
Rotatable Bonds	9
Exact Mass	806.27856
Monoisotopic Mass	806.27856
Heavy Atoms	58
Complexity	1590.0

Chemical Identifiers

CAS Number	54959-69-2
SMILES	C[C@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)O[C@]6([C@@H]([C@H](CC(=O)C6=C5O)C)OC7CCCCO7)C(=O)OC)O)O[C@]2([C@@H]1OC8CCCCO8)C(=O)OC)O
InChIKey	ZEKDALNPHROOQM-NMCHXRFNSA-N