Geometry & MOs

Info

ID:

421836

PubChem CID:

135116699

Reduced:

N6O8C37H46 (1)

Stoich.:

A6B8C37D46 (1)

Weight, g/mol:

566.227768

ΔHf, kcal/mol:

-242.91

Dipole, Da:

6.82

IP(EA), eV:

 -8.8(-1.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,7S)-13-methoxy-5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](COC2=CC=C(C[C@@H](C(=O)N1)NC(=O)C3=CN(C(=O)C=C3)C)C=C2)CC4=CC=CC=C4)C(C)C)[C@@H](C)O

DOS

IR

Vibrations