Geometry & MOs

Info

ID:

47643

PubChem CID:

10534559

Reduced:

BrCl2N2O8C35H43 (2)

Stoich.:

AB2C2D8E35F43 (2)

Weight, g/mol:

768.15798

ΔHf, kcal/mol:

-715.19

Dipole, Da:

7.47

IP(EA), eV:

 -8.98(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6R,10R,13E,16S)-16-[(2R,3S)-4-bromo-3-hydroxy-4-phenylbutan-2-yl]-10-[(3,5-dichloro-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/C[C@H](OC(=O)[C@@H](OC1=O)CC(C)C)[C@H](C)[C@@H](C(C2=CC=CC=C2)Br)O)CC3=CC(=C(C(=C3)Cl)OC)Cl.C[C@@H]1CNC(=O)[C@H](NC(=O)/C=C/C[C@H](OC(=O)[C@@H](OC1=O)CC(C)C)[C@H](C)C([C@@H](C2=CC=CC=C2)O)Br)CC3=CC(=C(C(=C3)Cl)OC)Cl

DOS

IR

Vibrations