Geometry & MOs

Info

ID:

223139

PubChem CID:

85334577

Reduced:

N8O19C60H84 (1)

Stoich.:

A8B19C60D84 (1)

Weight, g/mol:

1222.663146

ΔHf, kcal/mol:

-864.76

Dipole, Da:

4.38

IP(EA), eV:

 -8.84(-1.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-[[1-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C6CCCN6C(=O)C)O

DOS

IR

Vibrations