Geometry & MOs

Info

ID:

46884

PubChem CID:

10528112

Reduced:

FO7C25H33 (1)

Stoich.:

AB7C25D33 (1)

Weight, g/mol:

464.313789

ΔHf, kcal/mol:

-360.59

Dipole, Da:

5.84

IP(EA), eV:

 -9.91(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,5R,9R,10R,13R,14S,17S)-2,14-dihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

Drug info:

PubChemData

Smile

C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1([C@@H](C(=O)OC)OC(=O)C)O)C)O)F)C

DOS

IR

Vibrations