Geometry & MOs

Info

ID:

144150

PubChem CID:

53321459

Reduced:

ClNSO5C18H22 (1)

Stoich.:

ABCD5E18F22 (1)

Weight, g/mol:

1029.633501

ΔHf, kcal/mol:

-197.87

Dipole, Da:

0.99

IP(EA), eV:

 -9.41(-0.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(2R)-1-oxo-1-[[(2R)-1-oxo-1-[[(3S,6S,9S,12S,15S,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]amino]propan-2-yl]octanamide

Drug info:

PubChemData

Smile

CCC1=CN=C(S1)CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl

DOS

IR

Vibrations