(5S,8R,9S,10S,12R,13S,14S,17S)-12-Hydroxy-17-[(2R)-2-{(1R,3R)-1-Hydroxy-3-[(1R,2R)-2-Methylcyclopropyl]Butyl}Oxiran-2-Yl]-10,13-Dimethylhexadecahydro-3H-Cyclopenta[A]Phenanthren-3-One (Non-Preferred Name)

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Formula C29H44O4
IUPAC Name (5s,8r,9s,10s,12r,13s,14s,17s)-17-[(2r)-2-[(1r)-2-[(1r,2r)-2-allylcyclopropyl]-1-hydroxy-ethyl]oxiran-2-yl]-12-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Molecular Mass 456.657 g·mol−1
Heat of Formation -825.1 ± 16.7 kJ·mol−1
Dipole Moment 5.07 ± 1.08 D
Volume 602.1 Å 3
Surface Area 455.84 Å 2
HOMO Energy -9.85 ± 0.55 eV
LUMO Energy 3.99 ± eV
Point Group Symmetry C1
Synonyms
  • (5s,8r,9s,10s,12r,13s,14s,17s)-12-hydroxy-17-[(2r)-2-[(1r,3r)-1-hydroxy-3-[(1r,2r)-2-methylcyclopropyl]butyl]-2-oxiranyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
  • (5s,8r,9s,10s,12r,13s,14s,17s)-12-hydroxy-17-[(2r)-2-[(1r,3r)-1-hydroxy-3-[(1r,2r)-2-methylcyclopropyl]butyl]oxiran-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
InChIKey YCRWRXLGZMMTJD-AHCXHDEUSA-N
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