Geometry & MOs

Info

ID:

436843

PubChem CID:

135212208

Reduced:

IO2C28H47 (1)

Stoich.:

AB2C28D47 (1)

Weight, g/mol:

542.26208

ΔHf, kcal/mol:

-168.06

Dipole, Da:

5.97

IP(EA), eV:

 -9.01(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6,6-dimethylheptan-2-yl]-3-iodo-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

Drug info:

PubChemData

Smile

C[C@H](CCC(C(C)(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C[C@](CC[C@]34C)(O)I)C

DOS

IR

Vibrations