Geometry & MOs

Info

ID:

170281

PubChem CID:

75214663

Reduced:

O2F3N5C28H34 (1)

Stoich.:

A2B3C5D28E34 (1)

Weight, g/mol:

628.44916

ΔHf, kcal/mol:

-201.26

Dipole, Da:

7.28

IP(EA), eV:

 -9.03(-0.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

17-hydroxy-7-[4-(17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl)but-2-enyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

Drug info:

PubChemData

Smile

CC1=C(C(=NC=N1)C)C(=O)N2CC3CN(CC3C2)CCC(C4=CC(=CC=C4)F)NC(=O)CC5CC(C5)(F)F

DOS

IR

Vibrations