Geometry & MOs

Info

ID:

414964

PubChem CID:

135087944

Reduced:

SN7O8C41H49 (1)

Stoich.:

AB7C8D41E49 (1)

Weight, g/mol:

657.363868

ΔHf, kcal/mol:

-241.03

Dipole, Da:

15.77

IP(EA), eV:

 -9.46(-1.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4R,7S,10R)-4-benzyl-10-methyl-7-(2-methylpropyl)-17-[2-(3-methylpyrazol-1-yl)acetyl]-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N(CCN(CC(=O)N[C@H](C2=NC(=CS2)C(=O)N1)CC3=CC=CC=C3)C(=O)C4=C(C=C(O4)COC5=CC=CC=C5)C)C)C)C(C)C

DOS

IR

Vibrations