Geometry & MOs

Info

ID:

388841

PubChem CID:

134990364

Reduced:

SN9O22C57H73 (1)

Stoich.:

AB9C22D57E73 (1)

Weight, g/mol:

358.28718

ΔHf, kcal/mol:

-854.48

Dipole, Da:

7.69

IP(EA), eV:

 -8.92(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(3S,5S,8S,10S,13S,14S,16R,17S)-3-hydroxy-10,13,16,17-tetramethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one

Drug info:

PubChemData

Smile

CCCCCOC1=CC=C(C=C1)C2=CC(=NO2)C3=CC=C(C=C3)C(=O)N[C@H]4C[C@H]([C@H](NC(=O)[C@@H]5[C@H]([C@H](CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)[C@@H]([C@H](C7=CC(=C(C=C7)C)OS(=O)(=O)O)O)O)[C@@H](CC(=O)N)O)C)O)O)O

DOS

IR

Vibrations