Dimethyl (5R,5'R,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

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Properties Simple | Detailed

Formula C32H30O14
IUPAC Name methyl (3s,4r,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
Molecular Mass 638.572 g·mol−1
Heat of Formation -2224.6 ± 16.7 kJ·mol−1
Dipole Moment 7.01 ± 1.08 D
Volume 680.15 Å 3
Surface Area 546.74 Å 2
HOMO Energy -9.26 ± 0.55 eV
LUMO Energy -1.38 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,4r,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-carboxylic acid methyl ester
  • (3s,4r,4ar)-7-[(5r,6s,10ar)-10a-carbomethoxy-1,5,9-trihydroxy-8-keto-6-methyl-6,7-dihydro-5h-xanthen-2-yl]-4,8,9-trihydroxy-1-keto-3-methyl-3,4-dihydro-2h-xanthene-4a-carboxylic acid methyl 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-beta,4a-beta,7(3'r,4's,4'as)))
  • ergochrome aa (2,2')-5-beta,6-alpha,10-beta-5',6'-alpha,10'-beta
  • methyl (3s,4r,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
  • secalonic acid d mycotoxin
  • secalonsaure d
InChIKey NFZJAYYORNVZNI-OCHURCMPSA-N
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