Geometry & MOs

Info

ID:	307884
PubChem CID:	125310481
Reduced:	S2N5O9C23H31 (1)
Stoich.:	A2B5C9D23E31 (1)
Weight, g/mol:	726.612203
ΔH_f, kcal/mol:	-350.57
Dipole, Da:	9.88
IP(EA), eV:	-9.21(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(E,2S,3S)-1-[(2R,3S,4S,5R,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]octadecanamide

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/C=C(\C1=CSC(=N1)N)/C(=O)N[C@@H]([C@H]2NC(=C(CS2)COC(=O)N)C(=O)OCOC(=O)C(C)(C)C)C(=O)O

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/C=C(\C1=CSC(=N1)N)/C(=O)N[C@@H]([C@H]2NC(=C(CS2)COC(=O)N)C(=O)OCOC(=O)C(C)(C)C)C(=O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):