Geometry & MOs

Info

ID:

179845

PubChem CID:

76541211

Reduced:

ClS2N3O8C42H59 (1)

Stoich.:

AB2C3D8E42F59 (1)

Weight, g/mol:

799.363315

ΔHf, kcal/mol:

-315.29

Dipole, Da:

4.42

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.755736

Charge, e:

 0

Chem-info

IUPAC name:

10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-16-[1-[3-[4-[[methyl-(2-methyl-2-sulfanylpropyl)amino]methyl]phenyl]oxiran-2-yl]ethyl]-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

Drug info:

PubChemData

Smile

CCCN(CC1=CC=C(C=C1)C2C(O2)C(C)C3CC=CC(=O)NC(C(=O)NCC(C(=O)OC(C(=O)O3)CC(C)C)(C)C)CC4=CC(=C(C=C4)OC)Cl)S[S](C)C

DOS

IR

Vibrations