Agosterol A

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Formula C33H52O8
IUPAC Name [(3s,4r,5s,6s,9r,10r,11r,13r,14r,17r)-3,4-diacetyloxy-11-hydroxy-17-[(2s,3r)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl] acetate
Molecular Mass 576.761 g·mol−1
Heat of Formation -1824.7 ± 16.7 kJ·mol−1
Dipole Moment 5.92 ± 1.08 D
Volume 722.66 Å 3
Surface Area 549.54 Å 2
HOMO Energy -9.43 ± 0.55 eV
LUMO Energy 0.57 ± eV
Point Group Symmetry C1
Synonyms
  • [(3s,4r,5s,6s,9r,10r,11r,13r,14r,17r)-3,4-diacetoxy-11-hydroxy-17-[(1s,2r)-2-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl] acetate
  • [(3s,4r,5s,6s,9r,10r,11r,13r,14r,17r)-3,4-diacetyloxy-11-hydroxy-17-[(2s,3r)-3-hydroxy-6-methyl-heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl] ethanoate
  • acetic acid [(3s,4r,5s,6s,9r,10r,11r,13r,14r,17r)-3,4-diacetoxy-11-hydroxy-17-[(1s,2r)-2-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl] ester
  • acetic acid [(3s,4r,5s,6s,9r,10r,11r,13r,14r,17r)-3,4-diacetoxy-11-hydroxy-17-[(1s,2r)-2-hydroxy-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl] ester
InChIKey SUIRSZOPEPPNGJ-JGEDILIOSA-N
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