Geometry & MOs

Info

ID:

215491

PubChem CID:

85084812

Reduced:

N4O5C26H30 (2)

Stoich.:

A4B5C26D30 (2)

Weight, g/mol:

957.337891

ΔHf, kcal/mol:

-269.15

Dipole, Da:

2.84

IP(EA), eV:

 -8.55(-0.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

dimethyl 12-[6-(2,4-dinitroanilino)hexanoyloxy]-4,7-dihydroxy-6-(2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl)-6-methyl-14-(2-methylbut-2-enoyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate

Drug info:

PubChemData

Smile

CC1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=C(C=C3)O)CCCCNC(=O)OCC4=CC=CC=C4)CC5=CNC6=CC=CC=C65)COCC7=CC=CC=C7

DOS

IR

Vibrations