Geometry & MOs

Info

ID:

403263

PubChem CID:

135059443

Reduced:

BrClN2O4H10C13 (1)

Stoich.:

ABC2D4E10F13 (1)

Weight, g/mol:

712.20276

ΔHf, kcal/mol:

-11.25

Dipole, Da:

3.93

IP(EA), eV:

 -9.73(-1.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-acetyloxy-17-chloro-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-7-yl] 3-iodobenzoate

Drug info:

PubChemData

Smile

C1CC(=C(/C(=N/O)/C1)C(=O)C2=C(C=CC(=C2)Cl)[N+](=O)[O-])Br

DOS

IR

Vibrations