Geometry & MOs

Info

ID:

941

PubChem CID:

3557

Reduced:

S3O12C29H52 (1)

Stoich.:

A3B12C29D52 (1)

Weight, g/mol:

688.262091

ΔHf, kcal/mol:

-590.28

Dipole, Da:

6.23

IP(EA), eV:

 -10.44(-1.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[10,13-dimethyl-2,3-disulfooxy-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] hydrogen 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