Geometry & MOs

Info

ID:

215646

PubChem CID:

85085027

Reduced:

NO13C66H109 (1)

Stoich.:

AB13C66D109 (1)

Weight, g/mol:

1124.512023

ΔHf, kcal/mol:

-715.47

Dipole, Da:

6.13

IP(EA), eV:

 -9.75(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[2-[[2-[[4-[[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-hydroxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-prop-2-enylhept-6-enoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-N-[3-(4-aminobutylamino)propyl]-1,3-thiazole-4-carboxamide

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCCCCCCCCCCC)OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OC(=O)C

DOS

IR

Vibrations