Secalonic acid E
methyl (3R,4R,4aS)-7-[(5R,6R,10aS)-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 E|Secalonic acid D|Ergochrome ent-B,ent-B|(3R-(3alpha,4alpha,7(3'R*,4'R*,4'aS*)))-Dimethyl 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-dicarboxylate|(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, (3R-(3alpha,4alpha,7(3'R*,4'R*,4'aS*)))-|methyl (3R,4R,4aS)-7-[(5R,6R,10aS)-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|(3R,3 R,4R,4 R,4aS,4 aS)-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|(3R,3 R,4R,4 R,4aS,4 aS)-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|(5R,6R,10aS,5'R,6'R,10'aS)-1,5,8,1',5',8'-Hexahydroxy-6,6'-dimethyl-9,9'-dioxo-5,6,7,9,5',6',7',9'-octahydro-[2,2']bixanthenyl-10a,10'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, (3R-(3.ALPHA.,4.ALPHA.,4A.BETA.,7(3'R*,4'R*,4'AS*)))-|10a,10'a-dimethyl (5R,5'R,6R,6'R,10aS,10'aS)-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 | 1.851 |
| Topological Polar Surface Area | 226.58 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 3 |
| Exact Mass | 638.1636 |
| Monoisotopic Mass | 638.1636 |
| Heavy Atoms | 46 |
| Complexity | 1689.2572 |
Chemical Identifiers
| CAS Number | 51152-25-1 |
|---|---|
| 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 |
Product Overview
Secalonic acid E (CAS 51152-25-1), with molecular formula C32H30O14 and molecular weight 638.1636 g/mol. IUPAC: methyl (3R,4R,4aS)-7-[(5R,6R,10aS)-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.