(3β)-Cholest-5-En-3-Yl {3-[(2-Deoxy-5-O-Phosphono-β-D-Erythro-Pentofuranosyl)Oxy]Propyl}Carbamate

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Properties Simple | Detailed

Formula C36H62NO9P
IUPAC Name [(3s,8s,9s,10r,13r,14s,17r)-17-[(1r)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] n-[3-[(2r,4s,5r)-5-(dihydroxyphosphoryloxymethyl)-4-hydroxy-tetrahydrofuran-2-yl]oxypropyl]carbamate
Molecular Mass 683.853 g·mol−1
Heat of Formation -2308.9 ± 16.7 kJ·mol−1
Dipole Moment 4.69 ± 1.08 D
Volume 853.22 Å 3
Surface Area 699.29 Å 2
HOMO Energy -9.19 ± 0.55 eV
LUMO Energy -0.33 ± eV
Point Group Symmetry C1
Synonyms
  • [(3s,8s,9s,10r,13r,14s,17r)-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] n-[3-[(2r,4s,5r)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]oxypropyl]carbamate
  • [(3s,8s,9s,10r,13r,14s,17r)-17-[(1r)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] n-[3-[(2r,4s,5r)-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]oxypropyl]carbamate
  • cholest-5-en-3-yl 3-[(2-deoxy-5-o-phosphono-beta-d-glycero-pentofuranosyl)oxy]propylcarbamate
  • hob
  • n-[3-[(2r,4s,5r)-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]oxypropyl]carbamic acid [(3s,8s,9s,10r,13r,14s,17r)-17-[(1r)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] ester
  • n-[3-[[(2r,4s,5r)-4-hydroxy-5-(phosphonooxymethyl)-2-tetrahydrofuranyl]oxy]propyl]carbamic acid [(3s,8s,9s,10r,13r,14s,17r)-17-[(1r)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] ester
InChIKey DLOGQQLENLVKDG-JWNMYLGSSA-N
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