Geometry & MOs

Info

ID:

223253

PubChem CID:

85334751

Reduced:

Cl2O32C59H84 (1)

Stoich.:

A2B32C59D84 (1)

Weight, g/mol:

1375.628945

ΔHf, kcal/mol:

-1420.97

Dipole, Da:

5.84

IP(EA), eV:

 -9.6(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[[1-[[1-[[5-amino-1-[2-[[1-[[1-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CCC(=O)OC1C2C(COC1OC3C(C(C(C(O3)COC)OC4C(C(C(C(O4)C)OC)OC5CC6(C(C(O5)C)OC7(O6)CC(C(C(O7)C)OC8CC(C(C(O8)C)OC(=O)C9=C(C(=C(C(=C9O)Cl)O)Cl)C)O)O)C)O)O)OC)OC1(O2)C2C(C(C(O1)C)(C(=O)C)O)OCO2

DOS

IR

Vibrations