Geometry & MOs

Info

ID:

416855

PubChem CID:

135090592

Reduced:

N2S2O3C16H20 (1)

Stoich.:

A2B2C3D16E20 (1)

Weight, g/mol:

683.310118

ΔHf, kcal/mol:

-86.13

Dipole, Da:

6.01

IP(EA), eV:

 -9.69(-0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-15-[(2R)-oxolane-2-carbonyl]-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(=C(S1)C)S(=O)(=O)N[C@@H]2COC[C@H]2CC3=CC=NC=C3

DOS

IR

Vibrations