Geometry & MOs

Info

ID:

58975

PubChem CID:

24770038

Reduced:

NO4C19H23 (2)

Stoich.:

AB4C19D23 (2)

Weight, g/mol:

1704.766719

ΔHf, kcal/mol:

-267.63

Dipole, Da:

4.16

IP(EA), eV:

 -8.56(-0.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]ethyl]-3-[4,8,11-tris[3-[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]ethylamino]-3-oxopropyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propanamide

Drug info:

PubChemData

Smile

CN1CC[C@@]23CC(=O)[C@H](C[C@@H]2[C@@H]1CC4=C3C(=C(C=C4C5=CC(=C(C6=C5C[C@H]7[C@@H]8[C@@]6(CCN7C)CC(=O)C(=C8)OC)O)OC)OC)O)OC

DOS

IR

Vibrations