3-{[(3α,12Beta,24R)-12-Acetoxy-25-Hydroxy-20,24-Epoxydammaran-3-Yl]Oxy}-3-Oxopropanoic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C35H56O8
IUPAC Name 3-[[(3r,5r,8r,9r,10r,12r,13r,14r,17s)-12-acetyloxy-17-[(2s,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid
Molecular Mass 604.814 g·mol−1
Heat of Formation -1879.3 ± 16.7 kJ·mol−1
Dipole Moment 5.46 ± 1.08 D
Volume 750.47 Å 3
Surface Area 536.54 Å 2
HOMO Energy -9.44 ± 0.55 eV
LUMO Energy 0.64 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[[(3r,5r,8r,9r,10r,12r,13r,14r,17s)-12-acetoxy-17-[(2s,5r)-5-(1-hydroxy-1-methyl-ethyl)-2-methyl-tetrahydrofuran-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]-3-keto-propionic acid
  • 3-[[(3r,5r,8r,9r,10r,12r,13r,14r,17s)-12-acetoxy-17-[(2s,5r)-5-(1-hydroxy-1-methyl-ethyl)-2-methyl-tetrahydrofuran-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxo-propanoic acid
  • 3-[[(3r,5r,8r,9r,10r,12r,13r,14r,17s)-12-acetoxy-17-[(2s,5r)-5-(1-hydroxy-1-methylethyl)-2-methyl-2-tetrahydrofuranyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid
  • 3-[[(3r,5r,8r,9r,10r,12r,13r,14r,17s)-12-acetyloxy-17-[(2s,5r)-5-(2-hydroxypropan-2-yl)-2-methyl-oxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxo-propanoic acid
  • papyriferic acid
CAS Number(s)
  • 78782-15-7
InChIKey RLVAVWQAAQFUOP-GNYBQDBLSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O