Geometry & MOs

Info

ID:

52771

PubChem CID:

12015927

Reduced:

ClO8H31C32 (1)

Stoich.:

AB8C31D32 (1)

Weight, g/mol:

516.381475

ΔHf, kcal/mol:

-237.25

Dipole, Da:

2.57

IP(EA), eV:

 -8.24(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(5R,9R,10R,13S,14S,17R)-17-[(2R,3R,5R)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

Drug info:

PubChemData

Smile

CC1=CC2=C(C3=C(C=C4C(=C3OC)C(=CC(=C4OC)Cl)OC)[C@H]([C@@H]2O)OCC5=CC=CC=C5)C(=C1C(=O)OC)OC

DOS

IR

Vibrations