Geometry & MOs

Info

ID:

309655

PubChem CID:

126552140

Reduced:

N3H37C56 (1)

Stoich.:

A3B37C56 (1)

Weight, g/mol:

304.24023

ΔHf, kcal/mol:

345.7

Dipole, Da:

1.34

IP(EA), eV:

 -8.54(-1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3aS,5aS,6aS,8R,10aR,11aS,11bR)-8-hydroxy-3a,6a,10a-trimethyl-3,4,5,5a,6,7,8,9,10,11,11a,11b-dodecahydro-1H-cyclopenta[a]anthracen-2-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2(C3=CC=CC=C3C4=C2C=C(C=C4)C5=NC(=NC(=N5)C6=CC7C=CC=CC7C8=CC=CC=C86)C9=CC1=CC=CC=C1C1=CC=CC=C19)C1=CC=CC=C1

DOS

IR

Vibrations