Geometry & MOs

Info

ID:

80508

PubChem CID:

49834840

Reduced:

N5O15C24H47 (1)

Stoich.:

A5B15C24D47 (1)

Weight, g/mol:

649.298193

ΔHf, kcal/mol:

-689.59

Dipole, Da:

2.04

IP(EA), eV:

 -9.38(0.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxycyclohexyl]-3,3-difluorobutanamide

Drug info:

PubChemData

Smile

C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)C(C(CN)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CNCCO)O)O)O)N

DOS

IR

Vibrations