Geometry & MOs

Info

ID:	84385
PubChem CID:	49866133
Reduced:	N2O6C33H34 (1)
Stoich.:	A2B6C33D34 (1)
Weight, g/mol:	682.289031
ΔH_f, kcal/mol:	-155.01
Dipole, Da:	2.63
IP(EA), eV:	-8.78(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,2S,10R,13R)-5,7,8,16,18,19-hexamethoxy-6,17-dimethyl-12-oxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl naphthalene-1-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

CC1=C(C2=C([C@@H](N3[C@@H](C2)[C@H]4C5=CC=CC=C5C[C@@H](C3=O)N4)COC(=O)/C=C/C6=CC=CC=C6)C(=C1OC)OC)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

CC1=C(C2=C([C@@H](N3[C@@H](C2)[C@H]4C5=CC=CC=C5C[C@@H](C3=O)N4)COC(=O)/C=C/C6=CC=CC=C6)C(=C1OC)OC)OC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):