Geometry & MOs

Info

ID:

82873

PubChem CID:

49856729

Reduced:

BF2N2O4C34H37 (1)

Stoich.:

AB2C2D4E34F37 (1)

Weight, g/mol:

404.329045

ΔHf, kcal/mol:

-279.37

Dipole, Da:

2.01

IP(EA), eV:

 -9.62(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6R)-6-hydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol

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=C4)F)NC(=O)CC(C5=CC(=CC=C5)F)NC(=O)C6=CC=CC=C6

DOS

IR

Vibrations