Geometry & MOs

Info

ID:

125790

PubChem CID:

50938742

Reduced:

ClN2O8C35H43 (1)

Stoich.:

AB2C8D35E43 (1)

Weight, g/mol:

690.247472

ΔHf, kcal/mol:

-301.27

Dipole, Da:

6.83

IP(EA), eV:

 -8.86(-0.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R,6R,10R,13Z)-16-[(2R,4S)-4-chloro-3-hydroxy-4-phenylbutan-2-yl]-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

Drug info:

PubChemData

Smile

C[C@@H]1CNC(=O)[C@H](NC(=O)/C=C\CC(OC(=O)[C@H](OC1=O)CC(C)C)[C@H](C)C2[C@H](O2)C3=CC=CC=C3)CC4=CC(=C(C=C4)OC)Cl

DOS

IR

Vibrations