Methyl (3β,5Alpha,7β,12β)-12-Acetoxy-3,7-Dihydroxy-4,4,14-Trimethyl-11,15-Dioxochol-8-En-24-Oate

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Formula C30H44O8
IUPAC Name methyl (4r)-4-[(3s,5r,7s,10s,12s,13r,14r,17r)-12-acetyloxy-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoate
Molecular Mass 532.666 g·mol−1
Heat of Formation -1622.5 ± 16.7 kJ·mol−1
Dipole Moment 3.66 ± 1.08 D
Volume 648.36 Å 3
Surface Area 479.48 Å 2
HOMO Energy -9.73 ± 0.55 eV
LUMO Energy 2.63 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(3s,5r,7s,10s,12s,13r,14r,17r)-12-acetoxy-3,7-dihydroxy-11,15-diketo-4,4,10,13,14-pentamethyl-2,3,5,6,7,12,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]valeric acid methyl ester
  • (4r)-4-[(3s,5r,7s,10s,12s,13r,14r,17r)-12-acetoxy-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoic acid methyl ester
  • methyl (4r)-4-[(3s,5r,7s,10s,12s,13r,14r,17r)-12-acetoxy-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoate
InChIKey PDTQBYSKJSRZCH-YQUZSDLJSA-N
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