Geometry & MOs

Info

ID:

416994

PubChem CID:

135091063

Reduced:

NO2C10H13 (2)

Stoich.:

AB2C10D13 (2)

Weight, g/mol:

851.39418

ΔHf, kcal/mol:

-113.2

Dipole, Da:

1.85

IP(EA), eV:

 -9.41(-0.04)

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-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

Drug info:

PubChemData

Smile

CC(C)C1=NOC(=C1)CN2CC[C@]([C@H](C2)O)(CC3=CC=CC=C3)C(=O)O

DOS

IR

Vibrations