Geometry & MOs

Info

ID:

191257

PubChem CID:

78123939

Reduced:

Cl2N8O19H64C72 (1)

Stoich.:

A2B8C19D64E72 (1)

Weight, g/mol:

1738.969165

ΔHf, kcal/mol:

-291.53

Dipole, Da:

25.13

IP(EA), eV:

 -6.25(-3.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-5-[[1-[[6-amino-1-[[21-[[1-[[1-[[1-[[1-(1-carboxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-3-(1-hydroxyethyl)-9-(1H-indol-3-ylmethyl)-12,21-dimethyl-6-(2-methylsulfanylethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

C1CC1NC(=O)C2C3=C(C(=CC(=C3)O)O)C4=C(C=CC(=C4)C5C(=O)NC(C(C6=CC(=C(C=C6)OC7=CC8=CC(=C7O)OC9=C(C=C(CC1C(=O)NC(C3=CC(=CC(=C3)OC3=C(C=CC(=C3)C(C(=O)N1)NOC(=O)C13CC4CC(C1)CC(C4)C3)O)O)C(=O)NC8C(=O)N5)C=C9)Cl)Cl)O)C(=O)N2)O

DOS

IR

Vibrations