Geometry & MOs

Info

ID:

84361

PubChem CID:

49865992

Reduced:

F2O2C19H20 (1)

Stoich.:

A2B2C19D20 (1)

Weight, g/mol:

577.449495

ΔHf, kcal/mol:

-157.29

Dipole, Da:

3.13

IP(EA), eV:

 -9.71(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3a-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]amino]ethyl]phenol

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)C2=C(C=C(C=C2)F)F)C(=O)CCCCCO

DOS

IR

Vibrations