Geometry & MOs

Info

ID:

297905

PubChem CID:

117636442

Reduced:

N7O17C42H65 (1)

Stoich.:

A7B17C42D65 (1)

Weight, g/mol:

847.417479

ΔHf, kcal/mol:

-785.52

Dipole, Da:

12.03

IP(EA), eV:

 -9.5(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

14-[[(1S)-1-carboxy-4-[[(2S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-[[2-[[(2S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-14-oxotetradecanoic acid

Drug info:

PubChemData

Smile

C[C@@H](C(=O)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)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