Pregn-5-Ene-20-Carboxylic Acid, 3-Hydroxy-, 1-Pyrenylmethyl Ester, (3β,20S)-

Molecule SVG Image

Properties Simple | Detailed

Formula C31H16O3
IUPAC Name (3e)-4-ethynyl-3-[(6z)-14-ethynyl-2,15-dimethylene-5-oxo-13-bicyclo[8.7.0]heptadeca-6,8,9-trien-3,11,16-triynylidene]-5-prop-1-ynyl-4h-pyran-2-one
Molecular Mass 436.457 g·mol−1
Heat of Formation -472.4 ± 16.7 kJ·mol−1
Dipole Moment 1.29 ± 1.08 D
Volume 699.15 Å 3
Surface Area 549.39 Å 2
HOMO Energy -8.32 ± 0.55 eV
LUMO Energy 1.86 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[(3s,8s,9s,10r,13s,14s,17r)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]propanoic acid 1-pyrenylmethyl ester
  • (2s)-2-[(3s,8s,9s,10r,13s,14s,17r)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]propionic acid pyren-1-ylmethyl ester
  • (3beta,20s)-1-pyrenylmethyl 3-hydroxypregn-5-ene-20-carboxylate
  • 1-pmhbc
  • 1-pyrenemethyl-3-hydroxy-22,23-bisnor-5-cholenate
  • pyren-1-ylmethyl (2s)-2-[(3s,8s,9s,10r,13s,14s,17r)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]propanoate
CAS Number(s)
  • 105344-74-9
InChIKey BFDQVXIPKDENNQ-GDCGSMJISA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O