Geometry & MOs

Info

ID:

414628

PubChem CID:

135087587

Reduced:

O3N4C19H24 (1)

Stoich.:

A3B4C19D24 (1)

Weight, g/mol:

814.383617

ΔHf, kcal/mol:

-39.21

Dipole, Da:

4.12

IP(EA), eV:

 -8.95(-0.95)

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)-16-(2-methyl-1,3-thiazole-4-carbonyl)-18-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

Drug info:

PubChemData

Smile

C1CN(CCC1N)C(=O)C2=C(ON=C2N3CCOCC3)C4=CC=CC=C4

DOS

IR

Vibrations