Geometry & MOs

Info

ID:

297903

PubChem CID:

117636440

Reduced:

N7O19C42H65 (1)

Stoich.:

A7B19C42D65 (1)

Weight, g/mol:

767.358901

ΔHf, kcal/mol:

-855.71

Dipole, Da:

6.33

IP(EA), eV:

 -9.58(-0.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[11-[[(1S)-1-carboxy-4-[[(2S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-[[2-[[(2S)-1-hydroxy-3-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid

Drug info:

PubChemData

Smile

CC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CC[C@@H](C(=O)O)NC(=O)CCCCCCCCCCOC1=CC=C(C=C1)C(=O)O

DOS

IR

Vibrations