Geometry & MOs

Info

ID:

170473

PubChem CID:

75237882

Reduced:

Cl2N11O24C80H91 (1)

Stoich.:

A2B11C24D80E91 (1)

Weight, g/mol:

1252.477179

ΔHf, kcal/mol:

-755.21

Dipole, Da:

12.97

IP(EA), eV:

 -8.72(-1.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid

Drug info:

PubChemData

Smile

CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)(C)NCCCCNC1=CC(=NC2=CC=CC=C21)C)O

DOS

IR

Vibrations