Geometry & MOs

Info

ID:

393851

PubChem CID:

135021826

Reduced:

PK2N3O31C46H76 (1)

Stoich.:

AB2C3D31E46F76 (1)

Weight, g/mol:

1199.43569

ΔHf, kcal/mol:

-1520.67

Dipole, Da:

16.34

IP(EA), eV:

 -9.15(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R,6R)-3-[(2S,5S)-3-acetamido-4-[[(6R,8aR)-7-[(3S,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,8-dihydroxy-2-oxo-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaphosphinin-6-yl]oxy]-5-[(3R,5S,6R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,5R)-3-acetamido-2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

Drug info:

PubChemData

Smile

C[C@@H]1[C@H](C[C@H](C(O1)O[C@@H]2C(O[C@H](C(C2O[C@H]3C(C([C@@H]4C(O3)COP(=O)(O4)[O-])O)OC5[C@H](C[C@H]([C@@H](O5)C)O)O)NC(=O)C)O[C@@H]6C(C([C@@H](OC6C(=O)[O-])OC7[C@@H](C(O[C@H](C7NC(=O)C)OCCOCCOCCN)C)O)O)O)CO)O)O.[K+].[K+]

DOS

IR

Vibrations