Geometry & MOs

Info

ID:

375757

PubChem CID:

134221747

Reduced:

NPO14C53H62 (1)

Stoich.:

ABC14D53E62 (1)

Weight, g/mol:

482.375995

ΔHf, kcal/mol:

-526.3

Dipole, Da:

4.14

IP(EA), eV:

 -8.82(-0.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4aS,4bR,8aR,10aR)-7-[(1S,2S,5S)-5-acetyl-2-ethyl-2,5-dimethylcyclohexyl]-1,1,4a,8,8,8a-hexamethyl-3,4,4b,9,10,10a-hexahydrophenanthrene-2,5-dione

Drug info:

PubChemData

Smile

CC(=O)CCC(=O)OC1C(OC(C1OC(=O)N(C)C)OCC(C(C(COP(O)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)COCC6=CC=CC=C6

DOS

IR

Vibrations