1-O-(Hydroxy{[(4S,8S,16S,20S)-4,8,12,16,20-Pentamethylheptacosyl]Oxy}Phosphoryl)-β-D-Mannopyranose

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Properties Simple | Detailed

Formula C38H77O9P
IUPAC Name 4,8,12,16,20-pentamethylheptacosyl [3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] hydrogen phosphate
Molecular Mass 708.986 g·mol−1
Heat of Formation -2620.8 ± 16.7 kJ·mol−1
Dipole Moment 2.91 ± 1.08 D
Volume 960.13 Å 3
Surface Area 838.63 Å 2
HOMO Energy -10.03 ± 0.55 eV
LUMO Energy -0.27 ± eV
Point Group Symmetry C1
Synonyms
  • [(4s,8s,12s,16s,20s)-4,8,12,16,20-pentamethylheptacosyl] [(2s,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl] hydrogen phosphate
  • [(4s,8s,12s,16s,20s)-4,8,12,16,20-pentamethylheptacosyl] [(2s,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
  • [(4s,8s,12s,16s,20s)-4,8,12,16,20-pentamethylheptacosyl] [(2s,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] hydrogen phosphate
  • [(4s,8s,12s,16s,20s)-4,8,12,16,20-pentamethylheptacosyl] [(2s,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] hydrogen phosphate
InChIKey BWDAWKXFHWFXEQ-RIEBCBCMSA-N
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