Geometry & MOs

Info

ID:

80348

PubChem CID:

49834105

Reduced:

SN6O10C38H46 (1)

Stoich.:

AB6C10D38E46 (1)

Weight, g/mol:

671.370135

ΔHf, kcal/mol:

-323.57

Dipole, Da:

8.31

IP(EA), eV:

 -9.09(-1.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-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-4-[(2R,3R,4R,5S,6R)-3-[(4-amino-2-hydroxybutyl)amino]-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide

Drug info:

PubChemData

Smile

C1CC/C=C\[C@@H]2CC2(NC(=O)[C@@H]3C[C@@H]4CN3C(=O)[C@H](CC1)NC(=O)OCCOCCOC5=CC=CC(=C5)C6=NC(=CC=C6)C(=O)N4)C(=O)NS(=O)(=O)C7CC7

DOS

IR

Vibrations