Geometry & MOs

Info

ID:

6116

PubChem CID:

67081

Reduced:

O4C29H34 (1)

Stoich.:

A4B29C34 (1)

Weight, g/mol:

446.24571

ΔHf, kcal/mol:

-167.81

Dipole, Da:

1.27

IP(EA), eV:

 -8.82(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(8R,9S,13S,14S,17S)-17-butanoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

Drug info:

PubChemData

Smile

CCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5)C

DOS

IR

Vibrations