Geometry & MOs

Info

ID:

127375

PubChem CID:

51000763

Reduced:

SN4O5C32H36 (1)

Stoich.:

AB4C5D32E36 (1)

Weight, g/mol:

1469.005084

ΔHf, kcal/mol:

-119.36

Dipole, Da:

9.51

IP(EA), eV:

 -9.37(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-formamido-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfomethylamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

Drug info:

PubChemData

Smile

C1CC/C=C\[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](CC1)NCC4=CC=CC=C4)OC5=NC6=CC=CC=C6S5)C(=O)O

DOS

IR

Vibrations