Geometry & MOs

Info

ID:

162593

PubChem CID:

57395164

Reduced:

O3N8H16C19 (1)

Stoich.:

A3B8C16D19 (1)

Weight, g/mol:

491.314792

ΔHf, kcal/mol:

76.44

Dipole, Da:

2.81

IP(EA), eV:

 -8.52(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3S,5S,8R,9S,10S,13S,14S,15R,17S)-17-hydroxy-10,13-dimethyl-15-[4-(4-methylphenyl)triazol-1-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Drug info:

PubChemData

Smile

CN1C=C2C(=N1)C3=NC(=NN3C(=N2)NC(=O)NC4=CC=C(C=C4)OC)C5=CC=CO5

DOS

IR

Vibrations