Geometry & MOs

Info

ID:

448654

PubChem CID:

135292525

Reduced:

O2F3N3C9H9 (2)

Stoich.:

A2B3C3D9E9 (2)

Weight, g/mol:

578.345483

ΔHf, kcal/mol:

-398.42

Dipole, Da:

2.91

IP(EA), eV:

 -9.1(-1.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-17-(5-hydroxy-2,5-dihydrofuran-3-yl)-3-[(2R,4S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

Drug info:

PubChemData

Smile

C1COCC(=O)N1CC(=O)NNC(=O)/C=C\N/N=C(/C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)\N

DOS

IR

Vibrations