Geometry & MOs

Info

ID:

415095

PubChem CID:

135088081

Reduced:

O2N4C23H30 (1)

Stoich.:

A2B4C23D30 (1)

Weight, g/mol:

811.438095

ΔHf, kcal/mol:

-43.86

Dipole, Da:

3.83

IP(EA), eV:

 -9.29(-0.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C=NC=C1C(=O)N2CCCN(CC2)C(=O)C3(CCCCC3)C4=CC=CC=C4

DOS

IR

Vibrations