Geometry & MOs

Info

ID:

223224

PubChem CID:

85334708

Reduced:

N2S6O28C50H57 (1)

Stoich.:

A2B6C28D50E57 (1)

Weight, g/mol:

1326.798334

ΔHf, kcal/mol:

-977.96

Dipole, Da:

3.08

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.531844

Charge, e:

 0

Chem-info

IUPAC name:

1-[6-amino-2-[[2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[1-[6-amino-2-[[6-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

Drug info:

PubChemData

Smile

C1C=CC(=CC=C2C(C3=C(N2CCCS(=O)(=O)O)C=CC4=C3C=C(C=C4S(=O)(=O)O)S(=O)(=O)O)(CO)CO)C(=C1C=CC5=[N+](C6=C(C5(CO)CO)C7=C(C=C6)C(=CC(=C7)S(=O)(=O)O)S(=O)(=O)O)CCCS(=O)(=O)O)OC8C(C(C(C(O8)CO)O)O)O

DOS

IR

Vibrations