Geometry & MOs

Info

ID:

388801

PubChem CID:

134990259

Reduced:

N4O4C20H27 (2)

Stoich.:

A4B4C20D27 (2)

Weight, g/mol:

680.409027

ΔHf, kcal/mol:

-318.15

Dipole, Da:

6.54

IP(EA), eV:

 -8.58(-0.14)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

(2Z)-2-[(1S,9Z,11S,13S,17S,25Z,27S,33S,35S,36S)-30-but-3-enyl-38-(2-hydroxyethylidene)-14-prop-2-enyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)OC)N

DOS

IR

Vibrations