Geometry & MOs

Info

ID:

47514

PubChem CID:

10533674

Reduced:

ClNSiS2O10C42H68 (1)

Stoich.:

ABCD2E10F42G68 (1)

Weight, g/mol:

874.63582

ΔHf, kcal/mol:

-481.65

Dipole, Da:

6.89

IP(EA), eV:

 -8.34(-0.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[(1R,2R,3R,9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(2R)-6-[tert-butyl(dimethyl)silyl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]propyl acetate

Drug info:

PubChemData

Smile

C[C@@H](/C=C(\C)/[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)[C@H](CC1(SCCCS1)[C@@H](/C=C/C=C(\C)/CC2=CC(=C(C(=C2)OC)Cl)N(C)C(=O)OC)OC)OCOCCOC

DOS

IR

Vibrations