Geometry & MOs

Info

ID:

44899

PubChem CID:

10506440

Reduced:

O7C31H48 (1)

Stoich.:

A7B31C48 (1)

Weight, g/mol:

532.391646

ΔHf, kcal/mol:

-394.16

Dipole, Da:

3.88

IP(EA), eV:

 -9.94(0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3S,5R,9R,10R,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

Drug info:

PubChemData

Smile

C[C@H]1CC([C@@]2([C@H](C3C(O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)OC(=O)C)C)OC(=O)C)C)C)OC1)O

DOS

IR

Vibrations