Geometry & MOs

Info

ID:

418262

PubChem CID:

135104025

Reduced:

O3N6C21H28 (1)

Stoich.:

A3B6C21D28 (1)

Weight, g/mol:

735.341418

ΔHf, kcal/mol:

-65.83

Dipole, Da:

6.14

IP(EA), eV:

 -8.95(-0.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S,7S,10R,19S)-19-benzyl-15-[(2,3-dimethoxyphenyl)methyl]-4,10,12-trimethyl-7-propan-2-yl-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

CC1=CC(=CC=C1)NC2=NC(=NC(=N2)N)CN3CC[C@@H]([C@@](C3)(CC4CC4)C(=O)O)O

DOS

IR

Vibrations