Geometry & MOs

Info

ID:

224195

PubChem CID:

85339904

Reduced:

ClO32C59H85 (1)

Stoich.:

AB32C59D85 (1)

Weight, g/mol:

1349.752781

ΔHf, kcal/mol:

-1436.21

Dipole, Da:

4.8

IP(EA), eV:

 -9.57(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[1-[1-[2-[[2-[[2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Drug info:

PubChemData

Smile

CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC)OC3C(C4C(CO3)OC5(O4)C6C(C(C(O5)C)(C(=O)C)O)OCO6)OC(=O)C(C)C)COC)O)OC7CC8(C(C(O7)C)OC9(O8)CC(C(C(O9)C)OC1CC(C(C(O1)C)OC(=O)C1=C(C(=C(C=C1O)O)Cl)C)O)O)C)O

DOS

IR

Vibrations