3-β-D-Glucosylstigmasterol

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Properties Simple | Detailed

Formula C35H42O6
IUPAC Name (2r)-2-[[(3s,8s,9s,10r,13r,14s,17r)-10,13-dimethyl-17-[(e,1r)-1-methylhex-2-en-5-ynyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]-6-(oxomethylene)tetrahydropyran-3,4,5-trione; prop-1-yne
Molecular Mass 558.704 g·mol−1
Heat of Formation -1389.3 ± 16.7 kJ·mol−1
Dipole Moment 3.96 ± 1.08 D
Volume 753.99 Å 3
Surface Area 584.49 Å 2
HOMO Energy -9.34 ± 0.55 eV
LUMO Energy 4.16 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,3r,4s,5s,6r)-2-[[(3s,8s,9s,10r,13r,14s,17r)-17-[(e,1r,4s)-4-ethyl-1,5-dimethyl-hex-2-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
  • (2r,3r,4s,5s,6r)-2-[[(3s,8s,9s,10r,13r,14s,17r)-17-[(e,1r,4s)-4-ethyl-1,5-dimethyl-hex-2-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol
  • (2r,3r,4s,5s,6r)-2-[[(3s,8s,9s,10r,13r,14s,17r)-17-[(e,1r,4s)-4-ethyl-1,5-dimethylhex-2-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
  • (2r,3r,4s,5s,6r)-2-[[(3s,8s,9s,10r,13r,14s,17r)-17-[(e,2r,5s)-5-ethyl-6-methyl-hept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
  • (2r,3r,4s,5s,6r)-2-[[(3s,8s,9s,10r,13r,14s,17r)-17-[(e,2r,5s)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
InChIKey VWDLOXMZIGUBKM-AUGXRQBFSA-N
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