Geometry & MOs

Info

ID:

388851

PubChem CID:

134990409

Reduced:

N6O13C54H66 (1)

Stoich.:

A6B13C54D66 (1)

Weight, g/mol:

962.593987

ΔHf, kcal/mol:

-498.04

Dipole, Da:

1.43

IP(EA), eV:

 -9.16(-0.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoic acid

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)OCC1=CC=CC=C1)C(=O)CCC2=CC=CC=C2)C(=O)N)NC(=O)[C@@H](C)OC3C(C(OC4C3OC(OC4)C5=CC=CC=C5)OC6=CC=CC=C6)NC(=O)C

DOS

IR

Vibrations