Geometry & MOs

Info

ID:

80439

PubChem CID:

49834459

Reduced:

SN7O8C40H51 (1)

Stoich.:

AB7C8D40E51 (1)

Weight, g/mol:

625.317037

ΔHf, kcal/mol:

-258.41

Dipole, Da:

8.73

IP(EA), eV:

 -8.9(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-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-4-[(2R,3R,4S,5S,6R)-6-(ethylaminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboxamide

Drug info:

PubChemData

Smile

C1CCCOC2=CC=CC(=C2)C3=NC(=CC=C3)C(=O)N[C@@H]4C[C@H]5C(=O)NC6(C[C@H]6/C=C\CCCCC[C@@H](C(=O)N5C4)NC(=O)NCC1)C(=O)NS(=O)(=O)C7CC7

DOS

IR

Vibrations