Geometry & MOs

Info

ID:

438655

PubChem CID:

135228404

Reduced:

NO2C10H13 (3)

Stoich.:

AB2C10D13 (3)

Weight, g/mol:

1646.58801

ΔHf, kcal/mol:

-292.05

Dipole, Da:

0.52

IP(EA), eV:

 -9.03(0.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-25,31,42-trimethyl-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-37-yl]propanoic acid

Drug info:

PubChemData

Smile

CCCCC(C)C1CC(=O)N(C1=O)C2=CC(=CC(=C2)N3C(=O)CC(C3=O)C(C)C)N4C(=O)CC(C4=O)C(C)C

DOS

IR

Vibrations