Geometry & MOs

Info

ID:

147347

PubChem CID:

53787003

Reduced:

O11C56H62 (1)

Stoich.:

A11B56C62 (1)

Weight, g/mol:

496.428031

ΔHf, kcal/mol:

-260.39

Dipole, Da:

2.95

IP(EA), eV:

 -8.58(-0.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] cyclohexanecarboxylate

Drug info:

PubChemData

Smile

CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COCC4=CC=CC=C4)CO)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8

DOS

IR

Vibrations