Geometry & MOs

Info

ID:

83370

PubChem CID:

49857505

Reduced:

BFN3O5C34H39 (1)

Stoich.:

ABC3D5E34F39 (1)

Weight, g/mol:

380.311057

ΔHf, kcal/mol:

-260.02

Dipole, Da:

5.91

IP(EA), eV:

 -9.12(-0.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,3aR,7aR)-1-[(2R,6R)-6-[tert-butyl(dimethyl)silyl]oxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

Drug info:

PubChemData

Smile

B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@H](CC4=CC=CC=C4F)NC(=O)CC(C5=CC(=CC=C5)OC)NC(=O)C6=CN=CC=C6

DOS

IR

Vibrations