Geometry & MOs

Info

ID:

220089

PubChem CID:

85165228

Reduced:

N6O7C34H44 (1)

Stoich.:

A6B7C34D44 (1)

Weight, g/mol:

648.387348

ΔHf, kcal/mol:

-273.77

Dipole, Da:

8.3

IP(EA), eV:

 -8.75(-0.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C2=CC=CC=C2N1)CC3C(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)NC(C(=O)N3)C5CC5)C6CCCC6)CC(=O)OC

DOS

IR

Vibrations