Geometry & MOs

Info

ID:

218911

PubChem CID:

85090149

Reduced:

ClSN3O4C27H28 (1)

Stoich.:

ABC3D4E27F28 (1)

Weight, g/mol:

526.241412

ΔHf, kcal/mol:

-114.91

Dipole, Da:

6.27

IP(EA), eV:

 -9.62(-0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 2-[4-(furan-3-yl)-9,10,10a,10b-tetrahydroxy-8-(2-hydroxy-2-methylpropyl)-4a,8-dimethyl-2-oxo-1,4,5,6,6a,7,9,10-octahydrobenzo[f]isochromen-7-yl]-2-hydroxyacetate

Drug info:

PubChemData

Smile

C1CC(C(C1)C(=O)NCC2=CC=CC=C2Cl)C(=O)NCC3=CC=C(C=C3)C4=CC=CC=C4S(=O)(=O)N

DOS

IR

Vibrations