Geometry & MOs

Info

ID:

224514

PubChem CID:

85344268

Reduced:

NSCl3O14C50H56 (1)

Stoich.:

ABC3D14E50F56 (1)

Weight, g/mol:

1082.660233

ΔHf, kcal/mol:

-533.03

Dipole, Da:

8.45

IP(EA), eV:

 -8.77(-0.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[9-benzylsulfanyl-14-[(1-methoxyindol-3-yl)methyl]-7,13,19,20-tetramethyl-5,17-bis(2-methylhexyl)-8,11-bis(2-methylpropyl)-3,6,12,15,18,21-hexaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-9-en-2-yl]propanenitrile

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)SC2C(C(C(C(O2)COCC3=CC=CC=C3)OC4C(C(C(C(O4)COCC5=CC=CC=C5)OCC6=CC=CC=C6)O)OC(=O)CCC(=O)C)OC(=O)C)NC(=O)OCC(Cl)(Cl)Cl

DOS

IR

Vibrations