Geometry & MOs

Info

ID:

219328

PubChem CID:

85098767

Reduced:

NO17C39H43 (1)

Stoich.:

AB17C39D43 (1)

Weight, g/mol:

800.215432

ΔHf, kcal/mol:

-667.27

Dipole, Da:

4.35

IP(EA), eV:

 -8.52(-2.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

8-hydroxy-4-(hydroxymethyl)-9-[8-hydroxy-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

Drug info:

PubChemData

Smile

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC=CC4=C3C5=C6C7=C(C=CC(=C7C(=O)O5)C)C(=O)C(=C6C4=O)N)C)O)O)OC8C(C(C(C(O8)C)O)OC)O)O)O

DOS

IR

Vibrations