Geometry & MOs

Info

ID:

186395

PubChem CID:

77426887

Reduced:

N5O14C28H59 (1)

Stoich.:

A5B14C28D59 (1)

Weight, g/mol:

766.401375

ΔHf, kcal/mol:

-673.94

Dipole, Da:

2.8

IP(EA), eV:

 -9.22(0.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-O-ethyl 1-O-(9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-[[[2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1,4-dicarboxylate

Drug info:

PubChemData

Smile

CC(C(C(C(C)OC1C(CCC(O1)CNCC(C(CO)O)O)N)O)OC(C(C(C(C)O)NC)O)OC)NC(=O)C(C(C(CN)O)O)O

DOS

IR

Vibrations