19-Bromo-2-(Bromomethyl)-1-Methoxy-4,9-Cyclo-9,10-Secoandrosta-1(10),2,4-Trien-17-One

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Properties Simple | Detailed

Formula C21H26Br2O2
IUPAC Name (8r,9s,13s,14s)-2,4-bis(bromomethyl)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-one
Molecular Mass 470.238 g·mol−1
Heat of Formation -375.4 ± 16.7 kJ·mol−1
Dipole Moment 5.31 ± 1.08 D
Volume 460.82 Å 3
Surface Area 375.28 Å 2
HOMO Energy -9.30 ± 0.55 eV
LUMO Energy -0.51 ± eV
Point Group Symmetry C1
Synonyms
  • (8r,9s,13s,14s)-2,4-bis(bromomethyl)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-one
  • 2,4-bis(bromomethyl)-3-methoxy-1,3,5(10)-estratrien-17-one
  • 2,4-bis(bromomethyl)estrone methyl ether
CAS Number(s)
  • 53464-61-2
InChIKey MIRBCRXKIBUCFR-POXQLVPFSA-N
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Elements H C O Br