Geometry & MOs

Info

ID:

127671

PubChem CID:

51010641

Reduced:

IO37C51H77 (1)

Stoich.:

AB37C51D77 (1)

Weight, g/mol:

451.108959

ΔHf, kcal/mol:

-1582.14

Dipole, Da:

1.65

IP(EA), eV:

 -9.01(-1.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,8R)-15-(benzenesulfonyl)-3,10-dimethoxy-16-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene

Drug info:

PubChemData

Smile

COC(=O)C1=C(C=C(C=C1)CO[C@@H]2[C@@H]([C@@H]3[C@@H](O[C@H]2O[C@H]4[C@@H](O[C@H]([C@H]([C@@H]4O)O)O[C@H]5[C@@H](O[C@H]([C@H]([C@@H]5O)O)O[C@H]6[C@@H](O[C@H]([C@H]([C@@H]6O)O)O[C@H]7[C@@H](O[C@H]([C@H]([C@@H]7O)O)O[C@H]8[C@@H](O[C@H]([C@H]([C@@H]8O)O)O[C@H]9[C@@H](O[C@@H](O3)[C@H]([C@@H]9O)O)CO)CO)CO)CO)CO)CO)CO)O)I

DOS

IR

Vibrations