1,4,6-Cholestatrien-3-One

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Properties Simple | Detailed

Formula C27H40O
IUPAC Name (8s,9s,10r,13r,14s,17r)-17-[(1r)-1,5-dimethylhexyl]-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
Molecular Mass 380.606 g·mol−1
Heat of Formation -264.5 ± 16.7 kJ·mol−1
Dipole Moment 6.23 ± 1.08 D
Volume 522.9 Å 3
Surface Area 412.41 Å 2
HOMO Energy -9.46 ± 0.55 eV
LUMO Energy -0.63 ± eV
Point Group Symmetry C1
Synonyms
  • (8s,9s,10r,13r,14s,17r)-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
  • (8s,9s,10r,13r,14s,17r)-17-[(1r)-1,5-dimethylhexyl]-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
  • cholesta-1,4,6-trien-3-one
CAS Number(s)
  • 3464-60-6
InChIKey NIJCHQWGAFQPFT-GYKMGIIDSA-N
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DOI
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