(3β)-Cholesta-8,14-Dien-3-Yl Benzoate

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Properties Simple | Detailed

Formula C34H48O2
IUPAC Name formaldehyde; (14z)-6-[2-(2-methylcyclopropen-1-yl)ethynyl]-4,19-dimethylene-bicyclo[9.8.0]nonadeca-11,12,14-trien-2,7,9,17-tetrayn-16-one; prop-1-yne
Molecular Mass 488.744 g·mol−1
Heat of Formation -509.8 ± 16.7 kJ·mol−1
Dipole Moment 2.42 ± 1.08 D
Volume 653.32 Å 3
Surface Area 530.39 Å 2
HOMO Energy -8.41 ± 0.55 eV
LUMO Energy 2.50 ± eV
Point Group Symmetry C1
Synonyms
  • [(3s,5r,10s,13r,17r)-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-yl] benzoate
  • [(3s,5r,10s,13r,17r)-17-[(1r)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-yl] benzoate
  • benzoic acid [(3s,5r,10s,13r,17r)-17-[(1r)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-yl] ester
InChIKey QIBPWHCNUAMCBM-JPMCUNPWSA-N
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