Geometry & MOs

Info

ID:

45142

PubChem CID:

10508356

Reduced:

O4N6C37H48 (1)

Stoich.:

A4B6C37D48 (1)

Weight, g/mol:

640.283607

ΔHf, kcal/mol:

-138.46

Dipole, Da:

8.07

IP(EA), eV:

 -8.57(-0.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

potassium;[(3R,6R)-6-[(5S,7R,8R,9S,10S,13R,14S,17R)-7-benzoyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] sulfate

Drug info:

PubChemData

Smile

CC1=C(N=C(N1)[C@@H](CC2=CN(C3=CC=CC=C32)C)NC(=O)[C@H](CC(C)C)NC(=O)NC4CCCCCC4)C(=O)OCC5=CC=CC=C5

DOS

IR

Vibrations