(3β)-23-Hydroxy-3-{[(2Z)-3-(4-Hydroxyphenyl)-2-Propenoyl]Oxy}Olean-12-En-28-Oic Acid

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Formula C39H46O6
IUPAC Name (4as,6ar,6as,6br,8ar,9r,10s,12ar,14bs)-9-(hydroxymethyl)-10-[(z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular Mass 610.779 g·mol−1
Heat of Formation -1238.8 ± 16.7 kJ·mol−1
Dipole Moment 1.85 ± 1.08 D
Volume 765.03 Å 3
Surface Area 562.22 Å 2
HOMO Energy -9.08 ± 0.55 eV
LUMO Energy 2.45 ± eV
Point Group Symmetry C1
Synonyms
  • (4as,6ar,6as,6br,8ar,9r,10s,12ar,14bs)-10-[(z)-3-(4-hydroxyphenyl)acryloyl]oxy-2,2,6a,6b,9,12a-hexamethyl-9-methylol-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
  • (4as,6ar,6as,6br,8ar,9r,10s,12ar,14bs)-9-(hydroxymethyl)-10-[(z)-3-(4-hydroxyphenyl)-1-oxoprop-2-enoxy]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
InChIKey BCJLQRJLEJBGFM-DMMZMUBQSA-N
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