Geometry & MOs

Info

ID:

422259

PubChem CID:

135117521

Reduced:

O6N7C34H45 (1)

Stoich.:

A6B7C34D45 (1)

Weight, g/mol:

666.385331

ΔHf, kcal/mol:

-213.95

Dipole, Da:

10.13

IP(EA), eV:

 -9.24(-0.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]-4-(1,2,4-triazol-1-yl)butanamide

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)N[C@H](CN(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)OC)CC(C)C)C(=O)C3=NNC4=CC=CC=C43)C(C)C

DOS

IR

Vibrations