Geometry & MOs

Info

ID:

215677

PubChem CID:

85085068

Reduced:

O13N18C52H86 (1)

Stoich.:

A13B18C52D86 (1)

Weight, g/mol:

1170.797832

ΔHf, kcal/mol:

-501.93

Dipole, Da:

6.64

IP(EA), eV:

 -8.89(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-[2-[[2-[2-[2-[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoyl]oxy-3-hexadecanoyloxypropyl] hexadecanoate

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)N(CC(=O)O)C(C)CC)NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)N

DOS

IR

Vibrations