(4As,5R,6R,6Ar,7S,11As,11Br)-5,6-Dihydroxy-4,4,11B-Trimethyl-1,2,3,4,4A,5,6,6A,7,11,11A,11B-Dodecahydrophenanthro[3,2-B]Furan-7-Carboxylic Acid

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Formula C20H28O5
IUPAC Name (4as,5r,6r,6ar,7s,11as,11br)-5,6-dihydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f]benzofuran-7-carboxylic acid
Molecular Mass 348.433 g·mol−1
Heat of Formation -965.0 ± 16.7 kJ·mol−1
Dipole Moment 2.63 ± 1.08 D
Volume 410.25 Å 3
Surface Area 323.39 Å 2
HOMO Energy -9.25 ± 0.55 eV
LUMO Energy 0.33 ± eV
Point Group Symmetry C1
Synonyms
  • 6-alpha-7beta-dihydroxyvouacapan-17-beta-oate
  • phenanthro(3,2-b)furan-7-carboxylic acid, 1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydro-5,6-dihydroxy-4,4,11b-trimethyl-, (4as-(4aalpha,5alpha,6beta,6abeta,7beta,11aalpha,11bbeta))-
  • vouacapan
CAS Number(s)
  • 40819-81-6
InChIKey GHQBUKANOGSFQS-WENPLGDPSA-N
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