Geometry & MOs

Info

ID:

419842

PubChem CID:

135109326

Reduced:

O6N9C34H45 (1)

Stoich.:

A6B9C34D45 (1)

Weight, g/mol:

798.406461

ΔHf, kcal/mol:

-159.82

Dipole, Da:

0.99

IP(EA), eV:

 -9.03(-1.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R,6S,9S,12R,18S)-12-(1H-indol-3-ylmethyl)-6-[(4-methoxyphenyl)methyl]-3-methyl-16-(5-methyl-1,2-oxazole-3-carbonyl)-9-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

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=CC=C(C=C3)N4C=NN=N4)C(C)C

DOS

IR

Vibrations