Geometry & MOs

Info

ID:

328897

PubChem CID:

126728940

Reduced:

F3N6O20H91C93 (1)

Stoich.:

A3B6C20D91E93 (1)

Weight, g/mol:

472.246104

ΔHf, kcal/mol:

-708.37

Dipole, Da:

5.96

IP(EA), eV:

 -8.62(-1.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)CC1(C2=CC=CC=C2C3=C1C=C(C=C3)C#CC4=CC(=NC(=C4)C(=O)OCC)CN(CC5=CC(=CC(=N5)CN(CC6=NC(=CC(=C6)C#CC7=CC8=C(C=C7)C9=CC=CC=C9C8(CC(=O)OCC)CC(=O)OCC)C(=O)OCC)CC(=O)OCC)C#CC1=C(C=C(C=C1)NC(=O)C(F)(F)F)OCC(=O)OCC)CC(=O)OCC)CC(=O)OCC

DOS

IR

Vibrations