Geometry & MOs

Info

ID:

181622

PubChem CID:

76766989

Reduced:

N7O34C97H185 (1)

Stoich.:

A7B34C97D185 (1)

Weight, g/mol:

1208.666124

ΔHf, kcal/mol:

-1619.33

Dipole, Da:

20.8

IP(EA), eV:

 -8.7(0.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[1-[[6-[4-[3-[2-[[5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazin-1-yl]-5-methyl-6-oxohexyl]amino]-1-oxo-4-sulfobutan-2-yl]amino]-3-(icosanoylamino)-4-oxobutane-1-sulfonic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)N1CCN(CC1)C

DOS

IR

Vibrations