Geometry & MOs

Info

ID:

170552

PubChem CID:

75250848

Reduced:

N7O15C32H47 (1)

Stoich.:

A7B15C32D47 (1)

Weight, g/mol:

785.307928

ΔHf, kcal/mol:

-681.5

Dipole, Da:

13.02

IP(EA), eV:

 -9.25(-0.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[2-[[2-[[2-acetamido-4-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid

Drug info:

PubChemData

Smile

CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CO)C(=O)O)NC(=O)C(C)NC(=O)C(CC(=O)NC2C(C(C(C(O2)CO)O)O)NC(=O)C)NC(=O)C

DOS

IR

Vibrations