Geometry & MOs

Info

ID:

8769

PubChem CID:

81321

Reduced:

ClNS2H8O8C14 (2)

Stoich.:

ABC2D8E8F14 (2)

Weight, g/mol:

833.875972

ΔHf, kcal/mol:

-508.43

Dipole, Da:

3.18

IP(EA), eV:

 -8.01(-2.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(15,30-dichloro-5,20,27-trisulfooxy-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaen-12-yl) hydrogen sulfate

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=C3C=C(C4=C(C3=C2OS(=O)(=O)O)NC5=C(N4)C6=C(C7=CC=CC=C7C(=C6C=C5Cl)OS(=O)(=O)O)OS(=O)(=O)O)Cl)OS(=O)(=O)O

DOS

IR

Vibrations