(2α,3Beta,18α)-2,3-Dihydroxy-24-{[(2Z)-3-(4-Hydroxyphenyl)-2-Propenoyl]Oxy}Urs-12-En-28-Oic Acid

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Formula C39H54O7
IUPAC Name (1s,2r,4as,6ar,6as,6br,8ar,9s,10r,11r,12ar,14br)-10,11-dihydroxy-9-[[(z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid
Molecular Mass 634.842 g·mol−1
Heat of Formation -1392.8 ± 16.7 kJ·mol−1
Dipole Moment 3.53 ± 1.08 D
Volume 763.14 Å 3
Surface Area 530.24 Å 2
HOMO Energy -8.90 ± 0.55 eV
LUMO Energy 2.57 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,2r,4as,6ar,6as,6br,8ar,9s,10r,11r,12ar,14br)-10,11-dihydroxy-9-[[(z)-3-(4-hydroxyphenyl)-1-oxoprop-2-enoxy]methyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid
  • (1s,2r,4as,6ar,6as,6br,8ar,9s,10r,11r,12ar,14br)-10,11-dihydroxy-9-[[(z)-3-(4-hydroxyphenyl)acryloyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid
  • (1s,2r,4as,6ar,6as,6br,8ar,9s,10r,11r,12ar,14br)-10,11-dihydroxy-9-[[(z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid
  • (2alpha,3beta,5xi,9xi,18xi)-2,3-dihydroxy-24-{[(2z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}urs-12-en-28-oic acid
  • 10,11-dihydroxy-9-[3-(4-hydroxy-phenyl)-acryloyloxymethyl]-1,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-2h-picene-4a-carboxylic acid
  • 2alpha,3beta-dihydroxy-24-p-z-coumaroyloxyurs-12-en-28-oic acid
  • urs-12-en-28-oic acid, 2,3-dihydroxy-24-[[(2z)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]oxy]-, (2alpha,3beta,5xi,9xi,18xi)-
InChIKey ADBNLBJPUAZWEK-UBJKJTKBSA-N
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