Geometry & MOs

Info

ID:	438615
PubChem CID:	135228359
Reduced:	N3O5C18H31 (1)
Stoich.:	A3B5C18D31 (1)
Weight, g/mol:	1704.593489
ΔH_f, kcal/mol:	-256.33
Dipole, Da:	8.44
IP(EA), eV:	-9.46(0.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[19-benzyl-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,42-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,41,44-tridecaoxo-5,46,51-trithia-8,11,14,17,20,23,26,29,32,35,38,40,43-tridecazatricyclo[26.21.3.13,48]tripentaconta-1,3(53),48-trien-25-yl]propanoic acid

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(=O)C(C)NC(=O)CN(C)C(=O)CCNC(=O)CCCC(=O)C

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(=O)C(C)NC(=O)CN(C)C(=O)CCNC(=O)CCCC(=O)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):