Geometry & MOs

Info

ID:	44954
PubChem CID:	10506813
Reduced:	IN2O6C22H33 (1)
Stoich.:	AB2C6D22E33 (1)
Weight, g/mol:	548.17412
ΔH_f, kcal/mol:	-205.22
Dipole, Da:	39.63
IP(EA), eV:	-4.75(-2.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[(2R,3S,4S,5S,6R)-2-(furan-2-yl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-methoxyoxan-3-yl] acetate

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

CC[N+]1=C(C(C2=C1C=CC(=C2)CC(=O)NC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)OC)O)O)O)(C)C)C.[I-]

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

CC[N+]1=C(C(C2=C1C=CC(=C2)CC(=O)NC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)OC)O)O)O)(C)C)C.[I-]

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):