Geometry & MOs

Info

ID:

307785

PubChem CID:

125309178

Reduced:

Cl3O8H19C26 (1)

Stoich.:

A3B8C19D26 (1)

Weight, g/mol:

344.235145

ΔHf, kcal/mol:

-285.22

Dipole, Da:

1.69

IP(EA), eV:

 -10.08(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(5S,8R,9S,10R,13S,14R,17R)-13-ethyl-17-ethynyl-17-hydroxy-5-methoxy-2,4,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C(=O)OC[C@H]2[C@@H]([C@@H]([C@H](O2)O)OC(=O)C3=CC=C(C=C3)Cl)OC(=O)C4=CC=C(C=C4)Cl)Cl

DOS

IR

Vibrations