Geometry & MOs

Info

ID:

298443

PubChem CID:

117649542

Reduced:

S4N9O11C30H31 (1)

Stoich.:

A4B9C11D30E31 (1)

Weight, g/mol:

1740.22463

ΔHf, kcal/mol:

-268.03

Dipole, Da:

4.93

IP(EA), eV:

 -8.73(-2.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-[[4-[2-[[4-[3-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-4-sulfoanilino]-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

Drug info:

PubChemData

Smile

CCOS(=O)(=O)C1=CC2=C(C(=C1)NC3=NC(=NC(=N3)NC4=CC=CC=C4NS(=O)O)C)C(=O)C(=NNC5=CC(=CC=C5)NS(=O)O)C(=C2)S(=O)(=O)OCC

DOS

IR

Vibrations