Provitamin D4

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Formula C28H46O
IUPAC Name (3s,9s,10r,13r,14r,17r)-10,13-dimethyl-17-[(1r,4s)-1,4,5-trimethylhexyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-ol
Molecular Mass 398.664 g·mol−1
Heat of Formation -449.6 ± 16.7 kJ·mol−1
Dipole Moment 1.63 ± 1.08 D
Volume 556.18 Å 3
Surface Area 428.91 Å 2
HOMO Energy -8.41 ± 0.55 eV
LUMO Energy 0.52 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,9s,10r,13r,14r,17r)-10,13-dimethyl-17-[(1r,4s)-1,4,5-trimethylhexyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-ol
  • (3s,9s,10r,13r,14r,17r)-17-[(2r,5s)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-ol
InChIKey ZKQRGSXITBHHPC-VVQHAZRASA-N
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