Geometry & MOs

Info

ID:

296790

PubChem CID:

117593307

Reduced:

N4O9H62C66 (1)

Stoich.:

A4B9C62D66 (1)

Weight, g/mol:

696.329833

ΔHf, kcal/mol:

-170.02

Dipole, Da:

8.06

IP(EA), eV:

 -7.81(-1.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-14,18-dione;5-hydroxy-7-methoxy-2-methyl-8-(3-methylbut-2-enyl)chromen-4-one

Drug info:

PubChemData

Smile

CC1=CC(=C(N1C2=CC=CC=C2)C)C=CC3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C.C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)[O-])O)C(=O)O

DOS

IR

Vibrations