Geometry & MOs

Info

ID:

17162

PubChem CID:

486578

Reduced:

S5N11O29C71H125 (1)

Stoich.:

A5B11C29D71E125 (1)

Weight, g/mol:

1755.724823

ΔHf, kcal/mol:

-1112.25

Dipole, Da:

7.19

IP(EA), eV:

 -8.45(-1.43)

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;N,N-diethylethanamine

Drug info:

PubChemData

Smile

CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.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