(1α,3Beta,11α)-3-Acetoxy-1,11-Dihydroxyergosta-5,24(28)-Dien-18-Oic Acid

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Formula C28H20O6
IUPAC Name (1s,3r,8s,9s,10r,11r,13s,14s,17r)-3-acetyloxy-1,11-dihydroxy-10-methyl-17-[(2r)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-13-carboxylic acid
Molecular Mass 452.455 g·mol−1
Heat of Formation -1359.0 ± 16.7 kJ·mol−1
Dipole Moment 4.29 ± 1.08 D
Volume 635.17 Å 3
Surface Area 488.69 Å 2
HOMO Energy -9.20 ± 0.55 eV
LUMO Energy 3.84 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,3r,8s,9s,10r,11r,13s,14s,17r)-3-acetoxy-1,11-dihydroxy-17-[(1r)-4-isopropyl-1-methyl-pent-4-enyl]-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-13-carboxylic acid
  • (1s,3r,8s,9s,10r,11r,13s,14s,17r)-3-acetoxy-17-[(1r)-1,5-dimethyl-4-methylene-hexyl]-1,11-dihydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-13-carboxylic acid
  • (1s,3r,8s,9s,10r,11r,13s,14s,17r)-3-acetoxy-17-[(1r)-1,5-dimethyl-4-methylenehexyl]-1,11-dihydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-13-carboxylic acid
  • (1s,3r,8s,9s,10r,11r,13s,14s,17r)-3-acetyloxy-1,11-dihydroxy-10-methyl-17-[(2r)-6-methyl-5-methylidene-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-13-carboxylic acid
  • 24-methylene-1alpha,3beta,11alpha-trihydroxycholest-5-ene-18-oic acid-3-acetate
  • sinulabosterol
CAS Number(s)
  • 153698-90-9
InChIKey KXIOSDNSPNDLOE-MVCBVGLWSA-N
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