Geometry & MOs

Info

ID:

125071

PubChem CID:

50908749

Reduced:

F2N3O3C20H23 (1)

Stoich.:

A2B3C3D20E23 (1)

Weight, g/mol:

406.271924

ΔHf, kcal/mol:

-167.49

Dipole, Da:

13.02

IP(EA), eV:

 -8.92(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S)-4-[(3R,5S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

Drug info:

PubChemData

Smile

C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)CCCF)F)C(=O)O

DOS

IR

Vibrations