Geometry & MOs

Info

ID:

223200

PubChem CID:

85334675

Reduced:

Cl2O31C55H78 (1)

Stoich.:

A2B31C55D78 (1)

Weight, g/mol:

1305.659852

ΔHf, kcal/mol:

-1382.76

Dipole, Da:

6.96

IP(EA), eV:

 -9.7(-1.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-amino-2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC1C(C(CC(O1)OC2C(OC3(CC2O)OC4C(OC(CC4(O3)C)OC5C(C(OC(C5OC)C)OC6C(OC(C(C6O)OC)OC7C(C8C(CO7)OC9(O8)C1C(C(C(O9)C)(C(=O)C)O)OCO1)O)CO)O)C)C)O)OC(=O)C1=C(C(=C(C(=C1O)Cl)O)Cl)C

DOS

IR

Vibrations