Dimethyl (5S,5'S,6R,6'R,10As,10A'S)-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 (3r,4s,4as)-7-[(5s,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
Molecular Mass 638.572 g·mol−1
Heat of Formation -2277.3 ± 16.7 kJ·mol−1
Dipole Moment 9.99 ± 1.08 D
Volume 676.99 Å 3
Surface Area 537.59 Å 2
HOMO Energy -9.10 ± 0.55 eV
LUMO Energy -1.50 ± eV
Point Group Symmetry C1
Synonyms
  • (3r,4s,4as)-7-[(5s,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-carboxylic acid methyl ester
  • (3r,4s,4as)-7-[(5s,6r,10as)-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, (3r-(3-alpha,4-beta,4-alpha,beta,7(3'r*,4's*,4'as*)))-
  • entothein
  • ergochrome aa(2,2')
CAS Number(s)
  • 35287-72-0
InChIKey NFZJAYYORNVZNI-ZKHWAINJSA-N
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