Geometry & MOs

Info

ID:

415867

PubChem CID:

135088869

Reduced:

NF4O4H13C15 (1)

Stoich.:

AB4C4D13E15 (1)

Weight, g/mol:

811.438095

ΔHf, kcal/mol:

-305.58

Dipole, Da:

5.77

IP(EA), eV:

 -9.92(-1.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R,6S,9S,12R,18S)-16-(1-ethylpyrazole-4-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

CC1=C(C(=C(C(=C1F)F)CN2C[C@]3(C[C@]3(C2)C(=O)O)C(=O)O)F)F

DOS

IR

Vibrations