Geometry & MOs

Info

ID:

1014

PubChem CID:

3669

Reduced:

S3O12C31H49 (1)

Stoich.:

A3B12C31D49 (1)

Weight, g/mol:

709.238616

ΔHf, kcal/mol:

-344.31

Dipole, Da:

4.19

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.801885

Charge, e:

 -3

Chem-info

IUPAC name:

[10,13,14-trimethyl-17-[4-(2-methyl-1-propan-2-ylcyclopropyl)butan-2-yl]-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate

Drug info:

PubChemData

Smile

CC1CC1(CCC(C)C2CCC3(C2(CC=C4C3CC(C5C4(CC(C(C5)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)OS(=O)(=O)[O-])C)C)C(C)C

DOS

IR

Vibrations