(3β)-3-Hydroxy-28-{[(2Z)-3-(4-Hydroxyphenyl)-2-Propenoyl]Oxy}Urs-12-En-27-Oic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C39H54O6
IUPAC Name (1s,2r,4as,6ar,6ar,6br,8ar,10s,12ar,14bs)-10-hydroxy-4a-[[(z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1h-picene-6a-carboxylic acid
Molecular Mass 618.842 g·mol−1
Heat of Formation -1272.9 ± 16.7 kJ·mol−1
Dipole Moment 3.54 ± 1.08 D
Volume 758.19 Å 3
Surface Area 504.13 Å 2
HOMO Energy -9.25 ± 0.55 eV
LUMO Energy -0.66 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,2r,4as,6ar,6ar,6br,8ar,10s,12ar,14bs)-10-hydroxy-4a-[[(z)-3-(4-hydroxyphenyl)-1-oxoprop-2-enoxy]methyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1h-picene-6a-carboxylic acid
  • (1s,2r,4as,6ar,6ar,6br,8ar,10s,12ar,14bs)-10-hydroxy-4a-[[(z)-3-(4-hydroxyphenyl)acryloyl]oxymethyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1h-picene-6a-carboxylic acid
  • (1s,2r,4as,6ar,6ar,6br,8ar,10s,12ar,14bs)-10-hydroxy-4a-[[(z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1h-picene-6a-carboxylic acid
  • (3beta,28(z))-3-hydroxy-28-((3-(4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)urs-12-en-27-oic acid
  • 3-hydroxy-28-((3-(4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)urs-12-en-27-oic acid (3beta,28(z))-
  • 3-hydroxy-28-p-coumaroyloxyurs-12-en-27-oic acid
  • karenin
  • urs-12-en-27-oic acid, 3-hydroxy-28-((3-(4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)-, (3beta,28(z))-
CAS Number(s)
  • 165171-15-3
InChIKey AMRCFELIZUVBKY-APYUJPLLSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O