Geometry & MOs

Info

ID:	446086
PubChem CID:	135272281
Reduced:	IN2O10C36H53 (1)
Stoich.:	AB2C10D36E53 (1)
Weight, g/mol:	538.296242
ΔH_f, kcal/mol:	-454.09
Dipole, Da:	6.76
IP(EA), eV:	-9.66(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4S)-2-[[(8aS)-7-amino-4-hydroxy-3-(methylamino)-6-[(2R)-2,4,6-triamino-3-hydroxycyclohexyl]oxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CCC1C([C@@H](C(C(O1)OC2C3C(C4[C@@H](O2)CC(C(O4)OC5[C@@H](C(C(CC5C)NC(=O)OCC6=CC=CC=C6)I)O)C)OC(=O)N3C)C)C)C

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CCC1C([C@@H](C(C(O1)OC2C3C(C4[C@@H](O2)CC(C(O4)OC5[C@@H](C(C(CC5C)NC(=O)OCC6=CC=CC=C6)I)O)C)OC(=O)N3C)C)C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):