Geometry & MOs

Info

ID:

940

PubChem CID:

3556

Reduced:

S3O12C29H49 (1)

Stoich.:

A3B12C29D49 (1)

Weight, g/mol:

685.238616

ΔHf, kcal/mol:

-391.46

Dipole, Da:

4.06

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.799071

Charge, e:

 -3

Chem-info

IUPAC name:

[10,13-dimethyl-2,3-disulfonatooxy-17-(5,6,6-trimethylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] sulfate

Drug info:

PubChemData

Smile

CC(CCC(C)C(C)(C)C)C1CCC2C1(CCC3C2CC(C4C3(CC(C(C4)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)OS(=O)(=O)[O-])C

DOS

IR

Vibrations