Geometry & MOs

Info

ID:

309359

PubChem CID:

126545646

Reduced:

Cl2O5N8C34H36 (1)

Stoich.:

A2B5C8D34E36 (1)

Weight, g/mol:

708.270607

ΔHf, kcal/mol:

-102.76

Dipole, Da:

10.0

IP(EA), eV:

 -9.39(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 2-[(7R,15S)-15-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-8-oxo-2,5,9-triazatricyclo[14.3.1.02,7]icosa-1(19),16(20),17-trien-5-yl]acetate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1C[C@H]2C(=O)NCCCCC[C@@H](C3=CC(=CC=C3)N2C(=O)C1)N4C=NC(=CC4=O)C5=C(C=CC(=C5)Cl)N6C=C(N=N6)Cl

DOS

IR

Vibrations