Geometry & MOs

Info

ID:

17163

PubChem CID:

486579

Reduced:

S5N6O29C41H50 (1)

Stoich.:

A5B6C29D41E50 (1)

Weight, g/mol:

1250.122575

ΔHf, kcal/mol:

-1163.3

Dipole, Da:

7.76

IP(EA), eV:

 -9.46(-1.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]-4-oxo-4-sulfooxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxo-4-sulfooxybutanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-sulfooxyphenyl)propanoic acid

Drug info:

PubChemData

Smile

CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)OS(=O)(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)OS(=O)(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)OS(=O)(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)OS(=O)(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)OS(=O)(=O)O)N

DOS

IR

Vibrations