(6α)-6-Hydroxypregn-4-Ene-3,20-Dione

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Properties Simple | Detailed

Formula C21H30O3
IUPAC Name (6s,8s,9s,10r,13s,14s,17s)-17-acetyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Molecular Mass 330.461 g·mol−1
Heat of Formation -649.7 ± 16.7 kJ·mol−1
Dipole Moment 3.50 ± 1.08 D
Volume 416.6 Å 3
Surface Area 328.89 Å 2
HOMO Energy -9.91 ± 0.55 eV
LUMO Energy -0.21 ± eV
Point Group Symmetry C1
Synonyms
  • (6s,8s,9s,10r,13s,14s,17s)-17-acetyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
  • (6s,8s,9s,10r,13s,14s,17s)-17-ethanoyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
InChIKey PWCLWZOSAFOXFL-ADDDSGAWSA-N
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