Geometry & MOs

Info

ID:

83258

PubChem CID:

49857361

Reduced:

O7N9C37H47 (1)

Stoich.:

A7B9C37D47 (1)

Weight, g/mol:

1493.230554

ΔHf, kcal/mol:

-204.43

Dipole, Da:

5.67

IP(EA), eV:

 -8.34(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(E,2S,3R)-3,6-dihydroxy-2-[18-[18-[[(E,2S,3R)-3-hydroxy-1-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]octadec-4-en-2-yl]amino]-18-oxooctadecoxy]octadecanoylamino]octadec-4-enyl] 2-amino-5-(diaminomethylideneamino)pentanoate

Drug info:

PubChemData

Smile

COCC[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC5=C(C=C4)NN=C5NC(=O)[C@@H]6CCCN6C(=O)[C@H](CCOC)NC(=O)OC)N

DOS

IR

Vibrations