Geometry & MOs

Info

ID:

191173

PubChem CID:

78114429

Reduced:

ON8C27H28 (1)

Stoich.:

AB8C27D28 (1)

Weight, g/mol:

688.382263

ΔHf, kcal/mol:

112.28

Dipole, Da:

4.04

IP(EA), eV:

 -8.72(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-[[17-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2,3-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-6-methyl-4-oxooxan-3-yl] acetate

Drug info:

PubChemData

Smile

CC1C(=O)N(C2=CNC(=NC2N1CC3CCCC3)NC4=CC5=C(C=C4)NN=C5)C6=CC=CC(=C6)C#N

DOS

IR

Vibrations