Geometry & MOs

Info

ID:

44445

PubChem CID:

10503603

Reduced:

SN5H21C27 (1)

Stoich.:

AB5C21D27 (1)

Weight, g/mol:

447.334859

ΔHf, kcal/mol:

170.79

Dipole, Da:

3.79

IP(EA), eV:

 -8.55(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)/C=C/C2=CC(=C3C(=N2)NN=C3NC(=S)NC4=CC=CC=C4)C5=CC=CC=C5

DOS

IR

Vibrations