Geometry & MOs

Info

ID:

223245

PubChem CID:

85334740

Reduced:

Cl2O33C57H80 (1)

Stoich.:

A2B33C57D80 (1)

Weight, g/mol:

1363.720812

ΔHf, kcal/mol:

-1501.32

Dipole, Da:

6.41

IP(EA), eV:

 -9.62(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[4-amino-2-[[2-[[5-amino-2-[[5-amino-2-[[5-amino-2-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Drug info:

PubChemData

Smile

CC1C(C(CC(O1)OC2C(OC3(CC2O)OC4C(OC(CC4(O3)C)OC5C(C(OC(C5O)OC6C(OC(C(C6O)O)OC7C(C8C(CO7)OC9(O8)C1C(C(C(O9)C)(C(=O)C)O)OCO1)OC(=O)C(C)C)CO)CO)O)C)C)O)OC(=O)C1=C(C(=C(C(=C1O)Cl)O)Cl)C

DOS

IR

Vibrations