Actinorhodin

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Properties Simple | Detailed

Formula C32H26O14
IUPAC Name 2-[(1r,3s)-8-[(1r,3s)-3-(carboxymethyl)-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4-dihydro-1h-benzo[g]isochromen-8-yl]-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4-dihydro-1h-benzo[g]isochromen-3-yl]acetic acid
Molecular Mass 634.540 g·mol−1
Heat of Formation -2260.1 ± 16.7 kJ·mol−1
Dipole Moment 0.48 ± 1.08 D
Volume 661.48 Å 3
Surface Area 549.96 Å 2
HOMO Energy -9.34 ± 0.55 eV
LUMO Energy -2.34 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[(1r,3s)-8-[(1r,3s)-3-(carboxymethyl)-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4-dihydro-1h-benzo[g]isochromen-8-yl]-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4-dihydro-1h-benzo[g]isochromen-3-yl]acetic acid
  • 2-[(1r,3s)-8-[(1r,3s)-3-(carboxymethyl)-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4-dihydro-1h-benzo[g]isochromen-8-yl]-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4-dihydro-1h-benzo[g]isochromen-3-yl]ethanoic acid
  • 2-[(1r,3s)-8-[(1r,3s)-3-(carboxymethyl)-5,10-dihydroxy-6,9-diketo-1-methyl-3,4-dihydro-1h-benzo[g]isochromen-8-yl]-5,10-dihydroxy-6,9-diketo-1-methyl-3,4-dihydro-1h-benzo[g]isochromen-3-yl]acetic acid
  • [3'-carboxymethyl-5,5',10,10'-tetrahydroxy-1,1'-dimethyl-6,6',9,9'-tetraoxo-3,3',4,4'6,6'9,9'-octahydro-1h,1'h-8,8'-bi(benzo[g]isochromen)-3-yl]acetic acid
  • actinorhodine
CAS Number(s)
  • 1397-77-9
InChIKey FXTIILIJTTYSLT-WYUUTHIRSA-N
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