Geometry & MOs

Info

ID:

308080

PubChem CID:

125316877

Reduced:

NO7C27H37 (1)

Stoich.:

AB7C27D37 (1)

Weight, g/mol:

487.257003

ΔHf, kcal/mol:

-257.1

Dipole, Da:

2.86

IP(EA), eV:

 -9.67(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-O-[(5S,8S,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate

Drug info:

PubChemData

Smile

C[C@]12CCC(=O)C[C@@H]1CC[C@H]3[C@H]2CC[C@@]4([C@@H]3CC[C@@H]4OC(=O)CCC(=O)ON5C(=O)CCC5=O)C

DOS

IR

Vibrations