Geometry & MOs

Info

ID:

328482

PubChem CID:

126723211

Reduced:

NO14C55H85 (1)

Stoich.:

AB14C55D85 (1)

Weight, g/mol:

722.664907

ΔHf, kcal/mol:

-509.58

Dipole, Da:

4.85

IP(EA), eV:

 -8.33(-0.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4R)-4-[(1R,2S,3R)-2-[(1S)-1-(3-aminopropoxy)-2-[(1R,2S,5R)-5-(3-aminopropoxy)-2-[(3S)-3-(3-aminopropoxy)pentyl]-2-methylcyclohexyl]ethyl]-2,3-dimethylcyclopentyl]-N-octylpentanamide

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)C3CCCN(C3)C(=O)C(=O)[C@@]1(O2)O)C(C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OCCC(=O)C)C)/C)O)OC)C)C)/C)OC

DOS

IR

Vibrations