(3β,5Alpha,6β)-5-Bromo-6-Hydroxy-17-Oxo(7,7-~2~H_2_)Androstan-3-Yl Acetate

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Formula C21H31BrO4
IUPAC Name [(3r,5s,6r,8s,9s,10r,13s,14s)-5-bromo-6-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] acetate
Molecular Mass 427.372 g·mol−1
Heat of Formation -920.3 ± 16.7 kJ·mol−1
Dipole Moment 2.60 ± 1.08 D
Volume 460.68 Å 3
Surface Area 359.28 Å 2
HOMO Energy -9.73 ± 0.55 eV
LUMO Energy 0.56 ± eV
Point Group Symmetry C1
InChIKey LWPBJOOGFJSAQQ-KMSCCEEJSA-N
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Elements H C O Br