Geometry & MOs

Info

ID:

317060

PubChem CID:

126632390

Reduced:

O3N5H57C101 (1)

Stoich.:

A3B5C57D101 (1)

Weight, g/mol:

687.374432

ΔHf, kcal/mol:

397.87

Dipole, Da:

0.93

IP(EA), eV:

 -8.28(-1.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-1'-(pyrrolidine-1-carbonyl)spiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-piperidine]-4,10,13,16-tetrone

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=CC=CC=C3C24C5=C(C=CC(=C5)C6=CC(=NC(=N6)N7C8=C(C=C(C=C8)C9=CC1=C(C=C9)OC2=CC=CC=C21)C1=CC=CC=C17)N1C2=C(C=C(C=C2)C2=CC3=C(C=C2)OC2=CC=CC=C23)C2=CC=CC=C21)C1=C4C=C(C=C1)N1C2=C(C=C(C=C2)C2=CC3=C(C=C2)OC2=CC=CC=C23)C2=CC=CC=C21

DOS

IR

Vibrations