Geometry & MOs

Info

ID:	418177
PubChem CID:	135103756
Reduced:	SO4N8C29H40 (1)
Stoich.:	AB4C8D29E40 (1)
Weight, g/mol:	781.340373
ΔH_f, kcal/mol:	-89.93
Dipole, Da:	7.39
IP(EA), eV:	-9.15(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R,7S,10S,13S,19S)-13-benzyl-15-(1,5-dimethylpyrazole-3-carbonyl)-7-ethyl-4-methyl-10-(2-methylsulfanylethyl)-19-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone

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

C[C@@H]1C(=O)NCCCN(CC2=CN(CCCOC3=C(C=CC(=C3)C)C(=O)N1)N=N2)C(=O)C4=CSC(=N4)[C@H](CC(C)C)N

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

C[C@@H]1C(=O)NCCCN(CC2=CN(CCCOC3=C(C=CC(=C3)C)C(=O)N1)N=N2)C(=O)C4=CSC(=N4)[C@H](CC(C)C)N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):