Geometry & MOs

Info

ID:

421837

PubChem CID:

135116700

Reduced:

O5N6H30C31 (1)

Stoich.:

A5B6C30D31 (1)

Weight, g/mol:

726.331188

ΔHf, kcal/mol:

-53.15

Dipole, Da:

6.15

IP(EA), eV:

 -9.27(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-(quinolin-4-ylmethyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone

Drug info:

PubChemData

Smile

COC1=C2C=C(C=C1)C(=O)N[C@H]3CN(C[C@@H]3OC4=CC=C(CNC(=O)CO2)C=C4)CC5=CN=C(N=C5)C6=CC=CC=N6

DOS

IR

Vibrations