Geometry & MOs

Info

ID:

437164

PubChem CID:

135215456

Reduced:

FSO2C12H17 (1)

Stoich.:

ABC2D12E17 (1)

Weight, g/mol:

672.486609

ΔHf, kcal/mol:

-137.87

Dipole, Da:

6.25

IP(EA), eV:

 -10.03(-0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[(3aR,5aR,5bR,7aS,11aS,11bR,13aS)-3a-[(1R)-2-[2-(dimethylamino)ethylamino]-1-hydroxyethyl]-5a-ethyl-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoic acid

Drug info:

PubChemData

Smile

CC(C)(C)CC1=C(C=C(C=C1)S(=O)(=O)C)F

DOS

IR

Vibrations