Geometry & MOs

Info

ID:

214693

PubChem CID:

85083421

Reduced:

N4F6C31H40 (1)

Stoich.:

A4B6C31D40 (1)

Weight, g/mol:

578.272712

ΔHf, kcal/mol:

-284.95

Dipole, Da:

5.78

IP(EA), eV:

 -8.65(-1.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5,14,16-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

Drug info:

PubChemData

Smile

CCN(CC1CCCC1)C2=C(C=C3CCCC3=C2)CN(CC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C5CC(NN5)C

DOS

IR

Vibrations