Geometry & MOs

Info

ID:

82795

PubChem CID:

49856540

Reduced:

BN3O4C31H42 (1)

Stoich.:

AB3C4D31E42 (1)

Weight, g/mol:

404.329045

ΔHf, kcal/mol:

-220.66

Dipole, Da:

9.32

IP(EA), eV:

 -9.46(-0.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6S)-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](CC(C)C)NC(=O)CC(C4=CC=CC(=C4)C)NC(=O)C5=CN=CC=C5

DOS

IR

Vibrations