Geometry & MOs

Info

ID:

161391

PubChem CID:

57391523

Reduced:

BrClO2N4H20C26 (1)

Stoich.:

ABC2D4E20F26 (1)

Weight, g/mol:

526.40221

ΔHf, kcal/mol:

53.86

Dipole, Da:

8.12

IP(EA), eV:

 -8.25(-0.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-butanoyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)N(C=C2/C=N\NC(=O)C3=CNC4=C3C=C(C=C4)Br)CC5=CC=C(C=C5)Cl

DOS

IR

Vibrations