Secalonic acid F

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

Also Known As: Secalonic acid F|Ergochrome BE|Secalonic acid D|(7,7'-Bi-4ah-xanthene)-4a,4'a-dicarboxylic acid, 2,2',3,3',4,4',9,9'-octahydro-1,1',4,4',8,8'-hexahydroxy-3,3'-dimethyl-9,9'-dioxo-, dimethyl ester, (3S,3's,4R,4's,4ar,4'ar)-|methyl (3S,4S,4aR)-7-[(5R,6S,10aR)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate|(7,7'-Bi-4ah-xanthene)-4a,4'a-dicarboxylic acid, 2,2',3,3',4,4',9,9'-octahydro-1,1',4,4',8,8'-hexahydroxy-3,3'-dimethyl-9,9'-dioxo-, dimethyl ester, (3S-(3alpha,4alpha,4abeta,7(3'R*,4'S*,4'aS*)))-|dimethyl(5r,5's,6s,6's,10ar,10a'r)-1,1',5,5',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5,5',6,6',7,7',8,8'-octahydro-10ah,10a'h-2,2'-bixanthene-10a,10a'-dicarboxylate|(3S,3 S,4S,4 R,4aR,4 aR)-2,2 ,3,3 ,4,4 ,9,9 -Octahydro-1,1 ,4,4 ,8,8 -hexahydroxy-3,3 -dimethyl-9,9 -dioxo-7,7 -bi(4aH-xanthene)-4a,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',4,4',8,8'-HEXAHYDROXY-3,3'-DIMETHYL-9,9'-DIOXO-, DIMETHYL ESTER, (3S-(3.ALPHA.,4.ALPHA.,4A.BETA.,7(3'R*,4'S*,4'AS*)))-|10a,10'a-dimethyl (5R,5'S,6S,6'S,10aR,10'aR)-1,1',5,5',8,8'-hexahydroxy-6,6'-dimethyl-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

Molecular Formula	C32H30O14
Molecular Weight	638.1636 g/mol
LogP	3.1
Topological Polar Surface Area	227.0 Ų
Hydrogen Bond Donors	6
Hydrogen Bond Acceptors	14
Rotatable Bonds	5
Exact Mass	638.1636
Monoisotopic Mass	638.1636
Heavy Atoms	46
Complexity	1300.0

Chemical Identifiers

CAS Number	6639-65-2
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)O)C(=O)OC)O)O[C@]2([C@@H]1O)C(=O)OC)O
InChIKey	NFZJAYYORNVZNI-XIBZLVKHSA-N