Methyl (4R,4Ar,4Bs,6As,12As,12Br,14R,14As)-4,14-Dihydroxy-1,1,4A,6A,12B-Pentamethyl-2,3,4,4A,4B,5,6,6A,12,12A,12B,13,14,14A-Tetradecahydro-1H-Naphtho[2,1-A]Xanthene-10-Carboxylate

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Properties Simple | Detailed

Formula C28H40O5
IUPAC Name methyl (4r,4ar,4bs,6as,12as,12br,14r,14as)-4,14-dihydroxy-1,1,4a,6a,12b-pentamethyl-2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-1h-naphtho[2,1-a]xanthene-10-carboxylate
Molecular Mass 456.614 g·mol−1
Heat of Formation -1042.9 ± 16.7 kJ·mol−1
Dipole Moment 2.52 ± 1.08 D
Volume 553.0 Å 3
Surface Area 425.86 Å 2
HOMO Energy -9.02 ± 0.55 eV
LUMO Energy -0.22 ± eV
Point Group Symmetry C1
Synonyms
  • 16,24-cyclo-d(17a)-homo-21-nor-17a-oxachola-16,20(22),23-triene-23-carboxylic acid, 1,6-dihydroxy-4,4,8-trimethyl-, methyl ester, (1beta,5alpha,6beta)-
  • 1h-naphtho(2,1-a)xanthene-10-carboxylic acid, 2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-4,14-dihydroxy-1,1,4a,6a,12b-pentamethyl-, methyl ester, (4r,4ar,4bs,6as,12as,12br,14r,14as)-
  • tolypodiol
CAS Number(s)
  • 178948-67-9
InChIKey NQNQLGPYASRQND-KNFPFGBTSA-N
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