Geometry & MOs

Info

ID:

160411

PubChem CID:

57309759

Reduced:

S2O5C53H96 (1)

Stoich.:

A2B5C53D96 (1)

Weight, g/mol:

402.349781

ΔHf, kcal/mol:

-412.41

Dipole, Da:

4.42

IP(EA), eV:

 -8.81(-0.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R,8R,9S,10R,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCCCOC(=O)CCC(C1=C(C(=C(C(=C1C)O)C)C(CCC(=O)OCCCCCCCCCCCCCCCCCC)S)C)S

DOS

IR

Vibrations