Geometry & MOs

Info

ID:

223228

PubChem CID:

85334714

Reduced:

S2N15O18C57H85 (1)

Stoich.:

A2B15C18D57E85 (1)

Weight, g/mol:

1155.958332

ΔHf, kcal/mol:

-790.74

Dipole, Da:

21.67

IP(EA), eV:

 -9.01(-0.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[6-[2-carboxy-4-hydroxy-5-sulfooxy-6-[2,4,6-trihydroxy-5-(sulfoamino)-1-sulfooxyhexan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid

Drug info:

PubChemData

Smile

CC(C(=O)NC(CS)C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(=O)O)NC(=O)C(CO)N

DOS

IR

Vibrations