(3β,5β,7β,9β,16β,17Alpha,20S)-3,7,16-Trihydroxy-24-Methylene-9,19-Cyclolanostan-28-Oic Acid

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Formula C31H50O5
IUPAC Name (1s,3r,6s,7s,8s,10s,11s,12s,14s,15s,16r)-15-[(1s)-1,5-dimethyl-4-methylene-hexyl]-6,10,14-trihydroxy-7,12,16-trimethyl-pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
Molecular Mass 502.726 g·mol−1
Heat of Formation -1128.0 ± 16.7 kJ·mol−1
Dipole Moment 2.11 ± 1.08 D
Volume 641.53 Å 3
Surface Area 473.77 Å 2
HOMO Energy -9.72 ± 0.55 eV
LUMO Energy 3.66 ± eV
Point Group Symmetry C1
Synonyms
  • (3beta,5xi,7beta,8xi,9xi,10xi,16beta,17xi,20xi)-3,7,16-trihydroxy-24-methylene-9,19-cyclolanostan-28-oic acid
  • 17-(1,5-dimethyl-hex-4-enyl)-1,3,16-trihydroxy-4,13,14-trimethyl-tetradecahydro-cyclopropa[9,10]cyclopenta[a]phenanthrene-4-carboxylic acid
  • 7beta,16beta-dihydroxy-1,23-dideoxyjessic acid
InChIKey NMGCAUZQKXGUAO-SUFRRSRRSA-N
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