Geometry & MOs

Info

ID:	319687
PubChem CID:	126657017
Reduced:	SN2O4C22H32 (1)
Stoich.:	AB2C4D22E32 (1)
Weight, g/mol:	656.316977
ΔH_f, kcal/mol:	-97.86
Dipole, Da:	4.78
IP(EA), eV:	-8.31(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[(2S)-6-(diaminomethylideneamino)-1-[2-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxycarbonyl-methylamino]ethylamino]-1-oxohexan-2-yl]amino]-3-oxopropanoic acid

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)(CCCN\1C2=C(CS(=O)(=O)CC2)/C(=C/C=C)/C1=C\C=C)CCC(=O)NO

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)(CCCN\1C2=C(CS(=O)(=O)CC2)/C(=C/C=C)/C1=C\C=C)CCC(=O)NO

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):