Geometry & MOs

Info

ID:

426266

PubChem CID:

135143052

Reduced:

N5H47C60 (1)

Stoich.:

A5B47C60 (1)

Weight, g/mol:

386.354866

ΔHf, kcal/mol:

288.72

Dipole, Da:

3.28

IP(EA), eV:

 -8.06(-1.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,8S,9S,10R,14R,17R)-8,10-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Drug info:

PubChemData

Smile

C1CC2=C(C=C1)C=CC(=C2)C3=NC(=NC(=N3)C4=CC5=CC=CC=C5C=C4)C6=CC(CC=C6)C7=CC=CC(C7)C8CC=CC(=C8)C9NC1=CC=CC2=C1N9C1=CC=CC=C1C1=CC=CC=C21

DOS

IR

Vibrations