(3β,5Alpha,7β,12β)-3,7,12-Trihydroxy-4,4,14-Trimethyl-11,15-Dioxochol-8-En-24-Oic Acid

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Formula C27H40O7
IUPAC Name (4r)-4-[(3s,5r,7s,10s,12s,13r,14r,17r)-4,4,10,13,14-pentamethyl-3,7,12-trioxido-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoate
Molecular Mass 476.602 g·mol−1
Heat of Formation -1454.5 ± 16.7 kJ·mol−1
Dipole Moment 5.17 ± 1.08 D
Volume 574.49 Å 3
Surface Area 422.03 Å 2
HOMO Energy -9.86 ± 0.55 eV
LUMO Energy 2.45 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(3s,5r,7s,10s,12s,13r,14r,17r)-3,7,12-trihydroxy-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
  • (4r)-4-[(3s,5r,7s,10s,12s,13r,14r,17r)-3,7,12-trihydroxy-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
InChIKey XIMQDJNNBMWDIH-YAQOJFSYSA-N
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