Geometry & MOs

Info

ID:

179987

PubChem CID:

76562443

Reduced:

O24Si24C81H151 (1)

Stoich.:

A24B24C81D151 (1)

Weight, g/mol:

456.335193

ΔHf, kcal/mol:

-1134.22

Dipole, Da:

2.9

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.760808

Charge, e:

 0

Chem-info

IUPAC name:

5-[3-[2-(dimethylamino)ethylamino]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one

Drug info:

PubChemData

Smile

CC=C(C=C(C)[Si](C)(C)OC12C3(C4(C1(C5(C4(C3(C25O[Si](C)(C)C)O[Si]C)O[Si]C)O[Si]C(=CC=C(C)[Si](C)(C)OC67C8(C9(C6(C1(C9(C8(C71O[Si](C)(C)C)O[Si]C)O[Si]C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si]C)O[Si]C)C)O[Si](C)(C)C)O[Si]C)O[Si]C)[Si](C)(C)OC12C3(C4(C1(C1(C4(C3(C21O[Si](C)(C)C)O[Si](C)C)O[Si](C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)C)O[Si]C

DOS

IR

Vibrations