Geometry & MOs

Info

ID:

421463

PubChem CID:

135116053

Reduced:

O4N6C21H28 (1)

Stoich.:

A4B6C21D28 (1)

Weight, g/mol:

589.293405

ΔHf, kcal/mol:

-87.99

Dipole, Da:

5.74

IP(EA), eV:

 -9.42(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6S,9S,15R)-15-benzyl-3-methyl-6-(2-methylsulfanylethyl)-13-[(2R)-oxolane-2-carbonyl]-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone

Drug info:

PubChemData

Smile

CO[C@@H]1CCN2C[C@@H]1NC(=O)CCCC3=CN(CCCOC4=C(C2=O)N=CC=C4)N=N3

DOS

IR

Vibrations