Geometry & MOs

Info

ID:

420870

PubChem CID:

135114947

Reduced:

ClSN4O7C31H39 (1)

Stoich.:

ABC4D7E31F39 (1)

Weight, g/mol:

656.353363

ΔHf, kcal/mol:

-224.31

Dipole, Da:

2.8

IP(EA), eV:

 -8.66(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R)-N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]oxolane-2-carboxamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Cl)C(=O)N2C[C@@H]3C[C@H]2C(=O)NCCCCN(CCCNC(=O)C4=CC(=C(C=C4)OC)O3)C(=O)CSC

DOS

IR

Vibrations