Geometry & MOs

Info

ID:

160804

PubChem CID:

57389827

Reduced:

PNa2N4O6H19C20 (1)

Stoich.:

AB2C4D6E19F20 (1)

Weight, g/mol:

716.370653

ΔHf, kcal/mol:

-358.47

Dipole, Da:

6.06

IP(EA), eV:

 -8.71(-0.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]hexyl (4R)-4-[(3R,5S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

Drug info:

PubChemData

Smile

CC(C)C1=C/C(=C\2/NNC(=O)N2C3=CC4=C(C=C3)N(C=C4)C)/C(=O)C=C1OP(=O)([O-])[O-].[Na+].[Na+]

DOS

IR

Vibrations