Geometry & MOs

Info

ID:

438640

PubChem CID:

135228384

Reduced:

N11O14C68H101 (1)

Stoich.:

A11B14C68D101 (1)

Weight, g/mol:

1719.640774

ΔHf, kcal/mol:

-639.17

Dipole, Da:

4.72

IP(EA), eV:

 -8.74(-0.41)

Spin(Sz, 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-44-(methylamino)-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,41-dodecaoxo-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

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H](CC(=O)N[C@H](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)[C@H](CCCNC(=O)N)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)OC(C)(C)C

DOS

IR

Vibrations