Geometry & MOs

Info

ID:

416293

PubChem CID:

135089306

Reduced:

N3O3C18H22 (2)

Stoich.:

A3B3C18D22 (2)

Weight, g/mol:

732.395896

ΔHf, kcal/mol:

-217.19

Dipole, Da:

5.99

IP(EA), eV:

 -9.58(-1.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,4S,7S,10R,16R,20S)-4-benzyl-20-hydroxy-14-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-7,8-dimethyl-10-(2-methylpropyl)-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)NCCCCN(CC2=CC=C(C=C2)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC3=CC=CC=C3)C(=O)C4=CC=CNC4=O

DOS

IR

Vibrations