Geometry & MOs

Info

ID:

316857

PubChem CID:

126631881

Reduced:

O3N5H59C102 (1)

Stoich.:

A3B5C59D102 (1)

Weight, g/mol:

682.384269

ΔHf, kcal/mol:

388.58

Dipole, Da:

2.3

IP(EA), eV:

 -8.25(-1.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,6S,12S,15S,23E)-20-benzyl-2,12-dimethyl-15-propan-2-yl-3-oxa-10,13,16,20,31,34-hexazatetracyclo[23.5.3.16,10.028,32]tetratriaconta-1(31),23,25(33),26,28(32),29-hexaene-5,11,14,17-tetrone

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C(N2C4=CC5=C(C=C4)C=C(C=C5)C6=NC(=NC7=C6C=C(C=C7)C8=CC(=CC=C8)N9C1=CC=CC=C1C1=C9C=C(C=C1)C1=CC2=C(C=C1)C1=CC=CC=C1O2)C1=CC(=CC=C1)N1C2=CC=CC=C2C2=C1C=C(C=C2)C1=CC2=C(C=C1)C1=CC=CC=C1O2)C=C(C=C3)C1=CC2=C(C=C1)C1=CC=CC=C1O2

DOS

IR

Vibrations