Geometry & MOs

Info

ID:

80355

PubChem CID:

49834140

Reduced:

O2F4N4H26C29 (1)

Stoich.:

A2B4C4D26E29 (1)

Weight, g/mol:

583.237016

ΔHf, kcal/mol:

-201.35

Dipole, Da:

1.05

IP(EA), eV:

 -8.95(-1.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

cyanomethyl (8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-(4-phenylbenzoyl)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate

Drug info:

PubChemData

Smile

C1CN(CCC1C(F)(F)F)C(=O)N2CCOC3=C(C2)C=C(C=C3)C4=CC=C(C=C4)C5=NC6=C(N5)C=C(C=C6)F

DOS

IR

Vibrations