Geometry & MOs

Info

ID:

297904

PubChem CID:

117636441

Reduced:

N5O14C35H53 (1)

Stoich.:

A5B14C35D53 (1)

Weight, g/mol:

939.443694

ΔHf, kcal/mol:

-655.02

Dipole, Da:

7.06

IP(EA), eV:

 -9.48(-0.56)

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-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]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)CNC(=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