Geometry & MOs

Info

ID:

186908

PubChem CID:

77503847

Reduced:

SO3N4C18H24 (1)

Stoich.:

AB3C4D18E24 (1)

Weight, g/mol:

509.171953

ΔHf, kcal/mol:

-63.42

Dipole, Da:

6.58

IP(EA), eV:

 -8.75(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3,4,5-trihydroxy-6-[(9-methoxy-3-methyl-11-sulfanyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)oxy]oxane-2-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)C(=O)NN=C1N(CCS1)C)NC(=O)C2=CC=CC=C2

DOS

IR

Vibrations