Geometry & MOs

Info

ID:	395208
PubChem CID:	135024908
Reduced:	NO4H12C13 (2)
Stoich.:	AB4C12D13 (2)
Weight, g/mol:	807.298335
ΔH_f, kcal/mol:	-183.38
Dipole, Da:	4.79
IP(EA), eV:	-9.15(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (2S,4R,5R)-5-acetamido-4-acetyloxy-2-[3-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propylsulfanyl]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

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

COC1=C(C=C(C(=C1)C(CC(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)[N+](=O)[O-])OC

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

COC1=C(C=C(C(=C1)C(CC(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)[N+](=O)[O-])OC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):