(3S,5Z,7E)-25-Hydroxy-9,10-Secocholesta-5,7,10-Trien-3-Yl Bromoacetate

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Properties Simple | Detailed

Formula C29H45BrO3
IUPAC Name [(1s,3z)-3-[(2e)-2-[(1r,3as,7ar)-1-[(1r)-5-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexyl] 2-bromoacetate
Molecular Mass 521.570 g·mol−1
Heat of Formation -731.5 ± 16.7 kJ·mol−1
Dipole Moment 3.15 ± 1.08 D
Volume 636.59 Å 3
Surface Area 524.24 Å 2
HOMO Energy -8.50 ± 0.55 eV
LUMO Energy 2.75 ± eV
Point Group Symmetry C1
Synonyms
  • 2-bromoacetic acid [(1s,3z)-3-[(2e)-2-[(1r,3as,7ar)-1-[(1r)-5-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexyl] ester
  • 2-bromoacetic acid [(1s,3z)-3-[(2e)-2-[(1r,3as,7ar)-1-[(1r)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylenecyclohexyl] ester
  • [(1s,3z)-3-[(2e)-2-[(1r,3as,7ar)-1-[(1r)-5-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexyl] 2-bromoacetate
  • [(1s,3z)-3-[(2e)-2-[(1r,3as,7ar)-1-[(2r)-6-hydroxy-6-methyl-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexyl] 2-bromoethanoate
  • [(1s,3z)-3-[(2e)-2-[(1r,3as,7ar)-1-[(2r)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 2-bromoacetate
InChIKey CQUVVXAVZUUZDH-TVIDHFRVSA-N
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Elements H C Br O