Geometry & MOs

Info

ID:

150819

PubChem CID:

53790515

Reduced:

N5O6C24H29 (1)

Stoich.:

A5B6C24D29 (1)

Weight, g/mol:

512.25151

ΔHf, kcal/mol:

-173.94

Dipole, Da:

6.02

IP(EA), eV:

 -9.38(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(8S,9S,10R,13R,14S,17R)-17-[(2R)-7-iodo-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Drug info:

PubChemData

Smile

CO[C@@H]1CCCC[C@H]1O[C@@H]2[C@@H]([C@H](O[C@H]2N3C=NC4=C(N=CN=C43)NC(=O)C5=CC=CC=C5)CO)O

DOS

IR

Vibrations