Geometry & MOs

Info

ID:

191527

PubChem CID:

78158520

Reduced:

N6O6C35H38 (1)

Stoich.:

A6B6C35D38 (1)

Weight, g/mol:

1072.579954

ΔHf, kcal/mol:

-78.36

Dipole, Da:

3.3

IP(EA), eV:

 -9.02(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

[9-[2-carboxy-4-[2-[2-[2-[6-[4-(17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl)-N-methylanilino]hexanoylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

Drug info:

PubChemData

Smile

C#CCOC1=CC=C(C=C1)CC(C=O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCCN=[N+]=[N-])NC(=O)OCC3=CC=CC=C3

DOS

IR

Vibrations