Geometry & MOs

Info

ID:

127766

PubChem CID:

51014430

Reduced:

O2C32H35 (2)

Stoich.:

A2B32C35 (2)

Weight, g/mol:

318.183109

ΔHf, kcal/mol:

-77.37

Dipole, Da:

4.75

IP(EA), eV:

 -9.0(0.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@]12CC[C@@H](C1(C)C)[C@H]([C@H]2OC(=O)CC(C3=CC=CC=C3)C(CC(=O)O[C@H]4[C@@H]([C@H]5CC[C@@]4(C5(C)C)C)C(C6=CC=CC=C6)C7=CC=CC=C7)C8=CC=CC=C8)C(C9=CC=CC=C9)C1=CC=CC=C1

DOS

IR

Vibrations