Geometry & MOs

Info

ID:

214542

PubChem CID:

85083170

Reduced:

N2O2C28H37 (1)

Stoich.:

A2B2C28D37 (1)

Weight, g/mol:

546.319268

ΔHf, kcal/mol:

-38.81

Dipole, Da:

4.78

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.751425

Charge, e:

 0

Chem-info

IUPAC name:

[2-[3-(2-hydroxypropan-2-yl)-12-methoxy-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate

Drug info:

PubChemData

Smile

CCCCCCC[N+]12CCC(CC1)C(C2)NC(=O)C3=CC=CC4=C3OC5=CC=CC=C5C4

DOS

IR

Vibrations