Geometry & MOs

Info

ID:

160904

PubChem CID:

57390192

Reduced:

O3N4C26H32 (1)

Stoich.:

A3B4C26D32 (1)

Weight, g/mol:

620.428819

ΔHf, kcal/mol:

-31.64

Dipole, Da:

4.5

IP(EA), eV:

 -9.06(0.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3R,4R,5S,6R)-2-[[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Drug info:

PubChemData

Smile

CN(CCC1=CC=CC=C1)CC2=CN(N=N2)C3CCCCC3OC(=O)COC4=CC=CC=C4

DOS

IR

Vibrations