Geometry & MOs

Info

ID:

388862

PubChem CID:

134990465

Reduced:

O19C43H44 (1)

Stoich.:

A19B43C44 (1)

Weight, g/mol:

446.02791

ΔHf, kcal/mol:

-703.85

Dipole, Da:

7.73

IP(EA), eV:

 -8.98(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,4S,5R,8R,9S,10R,13S,14S)-2,4-dibromo-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

Drug info:

PubChemData

Smile

CC(=O)OCC1C(C(C(C(O1)O[C@H]2[C@H]3COC(=O)[C@@H]3[C@@H](C4=CC5=C(C=C24)OCO5)C6=CC(=C(C(=C6)OC)OC(=O)OCC7=CC=CC=C7)OC)OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations