Alfadolone

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Properties Simple | Detailed

Formula C21H32O4
IUPAC Name (3r,5s,8s,9s,10s,13s,14s,17s)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
Molecular Mass 348.476 g·mol−1
Heat of Formation -905.0 ± 16.7 kJ·mol−1
Dipole Moment 3.81 ± 1.08 D
Volume 433.48 Å 3
Surface Area 337.95 Å 2
HOMO Energy -9.87 ± 0.55 eV
LUMO Energy 0.32 ± eV
Point Group Symmetry C1
Synonyms
  • (3r,5s,8s,9s,10s,13s,14s,17s)-17-glycoloyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
  • (3r,5s,8s,9s,10s,13s,14s,17s)-3-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
  • (3r,5s,8s,9s,10s,13s,14s,17s)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
  • (3r,5s,8s,9s,10s,13s,14s,17s)-3-hydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
InChIKey XWYBFXIUISNTQG-VKMGZQQJSA-N
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