Geometry & MOs

Info

ID:

185919

PubChem CID:

77369359

Reduced:

SN2O5C20H28 (2)

Stoich.:

AB2C5D20E28 (2)

Weight, g/mol:

410.227952

ΔHf, kcal/mol:

-341.29

Dipole, Da:

17.23

IP(EA), eV:

 -8.24(-1.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

17-hydroxy-13,17-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)C3CC4C(CCC[NH+]4S(=O)(=O)C)CN3CC2.COC1=CC2=C(C=C1)C3CC4C(CCC[NH+]4S(=O)(=O)C)CN3CC2.C(=CC(=O)[O-])C(=O)[O-]

DOS

IR

Vibrations