(3β)-28-Hydroxyurs-12-En-3-Yl (2E)-3-(3,4-Dihydroxyphenyl)Acrylate

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Properties Simple | Detailed

Formula C39H46O5
IUPAC Name [(2s,4as,4br,7s,10as,10br,12as)-8-but-3-enyl-1-ethynyl-4a,10a,10b-trimethyl-7-vinyl-3,4,4b,5,7,9,10,11,12,12a-decahydro-2h-chrysene-1,8-diid-2-yl] 3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-ynoate; formaldehyde
Molecular Mass 594.780 g·mol−1
Heat of Formation -1053.5 ± 16.7 kJ·mol−1
Dipole Moment 4.64 ± 1.08 D
Volume 763.95 Å 3
Surface Area 575.08 Å 2
HOMO Energy -9.04 ± 0.55 eV
LUMO Energy -0.88 ± eV
Point Group Symmetry C1
Synonyms
  • (e)-3-(3,4-dihydroxyphenyl)acrylic acid [(3s,4ar,6ar,6bs,8as,11r,12s,12as,14ar,14br)-4,4,6a,6b,11,12,14b-heptamethyl-8a-methylol-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picen-3-yl] ester
  • (e)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid [(3s,4ar,6ar,6bs,8as,11r,12s,12as,14ar,14br)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picen-3-yl] ester
  • [(3s,4ar,6ar,6bs,8as,11r,12s,12as,14ar,14br)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picen-3-yl] (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate
InChIKey VAVKRHSGFFQRKW-APPDBDSJSA-N
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