Geometry & MOs

Info

ID:

132722

PubChem CID:

51406929

Reduced:

NO8H14C19 (1)

Stoich.:

AB8C14D19 (1)

Weight, g/mol:

511.34235

ΔHf, kcal/mol:

-162.39

Dipole, Da:

8.46

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.766588

Charge, e:

 -1

Chem-info

IUPAC name:

(2S,4aS,6aR,6aR,6bR,8aS,10R,12aR,14bS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=O)C(=C(O1)O)[C@@H](C2=CC=C(C=C2)[N+](=O)[O-])C3=C(OC(=CC3=O)C)[O-]

DOS

IR

Vibrations