Geometry & MOs

Info

ID:

232196

PubChem CID:

87575686

Reduced:

SN2O2C14H14 (1)

Stoich.:

AB2C2D14E14 (1)

Weight, g/mol:

566.33961

ΔHf, kcal/mol:

-31.44

Dipole, Da:

3.3

IP(EA), eV:

-8.15(-1.17)

Spin(Sz, S2):

None, None

Charge, e:

0

Chem-info

IUPAC name:

(8S,9S,13S,14S,17R)-1-[[(8R,9S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

Drug info:

PubChemData

Smile

CC(=O)SOC1=CC=CC(=C1N)C2=CC=C(C=C2)N

DOS

IR

Vibrations