Geometry & MOs

Info

ID:

160685

PubChem CID:

57389438

Reduced:

N2O4C21H22 (1)

Stoich.:

A2B4C21D22 (1)

Weight, g/mol:

774.339746

ΔHf, kcal/mol:

-68.7

Dipole, Da:

5.63

IP(EA), eV:

 -9.43(-0.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1C[C@H](N2C[C@@H]1N(C2=O)OCC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4

DOS

IR

Vibrations