Geometry & MOs

Info

ID:

221231

PubChem CID:

85261606

Reduced:

NPO3H32C35 (1)

Stoich.:

ABC3D32E35 (1)

Weight, g/mol:

545.311931

ΔHf, kcal/mol:

-30.96

Dipole, Da:

6.44

IP(EA), eV:

 -9.07(-0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-ethenyl-6,10,10b-trihydroxy-5-(2-hydroxy-3-piperidin-1-ium-1-ylpropoxy)-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one;chloride

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CC(C(=O)OCC2=CC=CC=C2)NC(C3=CC=CC=C3)P(=O)(C4=CC=CC=C4)C5=CC=CC=C5

DOS

IR

Vibrations