Geometry & MOs

Info

ID:

191258

PubChem CID:

78123940

Reduced:

SN18O21C82H134 (1)

Stoich.:

AB18C21D82E134 (1)

Weight, g/mol:

1680.963685

ΔHf, kcal/mol:

-1007.21

Dipole, Da:

6.43

IP(EA), eV:

 -8.37(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[2-[[20-[[6-amino-2-[[2-[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]hexanoyl]amino]-8-(1-hydroxyethyl)-2-(1H-indol-3-ylmethyl)-11,20-dimethyl-5-(2-methylsulfanylethyl)-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(C)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C1(CCCC=CCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)CCSC)CC2=CNC3=CC=CC=C32)(C)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(C)N)C

DOS

IR

Vibrations