Geometry & MOs

Info

ID:

423056

PubChem CID:

135118849

Reduced:

O7N9C41H53 (1)

Stoich.:

A7B9C41D53 (1)

Weight, g/mol:

835.412943

ΔHf, kcal/mol:

-232.52

Dipole, Da:

9.04

IP(EA), eV:

 -8.51(-0.46)

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-9-(2-methylpropyl)-18-propan-2-yl-16-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-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)N[C@H](C(=O)N1)CC2=CC=C(C=C2)OC)CC(C)C)CC3=CNC4=CC=CC=C43)C(=O)C5=CC=NN5)C(C)C

DOS

IR

Vibrations