Tuberculosinyl Diphosphate

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Properties Simple | Detailed

Formula C20H36O7P2
IUPAC Name [(e)-5-[(1r,2s,8as)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methyl-pent-2-enyl] phosphono hydrogen phosphate
Molecular Mass 450.443 g·mol−1
Heat of Formation -2066.4 ± 16.7 kJ·mol−1
Dipole Moment 5.43 ± 1.08 D
Volume 540.7 Å 3
Surface Area 428.99 Å 2
HOMO Energy -9.16 ± 0.55 eV
LUMO Energy 1.93 ± eV
Point Group Symmetry C1
InChIKey BPSHPRCHMGHBGC-AHKHSGQUSA-N
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