Geometry & MOs

Info

ID:

80811

PubChem CID:

49846149

Reduced:

ClN3O5C16H18 (1)

Stoich.:

AB3C5D16E18 (1)

Weight, g/mol:

656.445218

ΔHf, kcal/mol:

-152.77

Dipole, Da:

4.98

IP(EA), eV:

 -9.67(-1.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] (E)-octadec-9-enoate

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=NC=CN=N3)Cl

DOS

IR

Vibrations