Geometry & MOs

Info

ID:

298445

PubChem CID:

117649565

Reduced:

S2N9O11H25C26 (1)

Stoich.:

A2B9C11D25E26 (1)

Weight, g/mol:

1576.421219

ΔHf, kcal/mol:

-256.6

Dipole, Da:

6.68

IP(EA), eV:

 -9.0(-2.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[4-amino-6-[[4-[[4-[[4-amino-6-[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]-1,3,5-triazin-2-yl]amino]cyclohexyl]methyl]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]-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]benzenesulfonic acid

Drug info:

PubChemData

Smile

C=CCOC1=NC(=NC(=N1)NC(CC(=O)N)C(=O)O)NC2=CC(=CC3=C2C(=O)C(=NNC4=CC=CC=C4S(=O)(=O)ON)C=C3)S(=O)(=O)O

DOS

IR

Vibrations