Geometry & MOs

Info

ID:

308079

PubChem CID:

125316874

Reduced:

N2O4H28C31 (1)

Stoich.:

A2B4C28D31 (1)

Weight, g/mol:

487.257003

ΔHf, kcal/mol:

-67.37

Dipole, Da:

1.32

IP(EA), eV:

 -8.17(-0.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-O-[(5S,8S,9R,10S,13R,14R,17S)-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

CCCCOC1=CC=C(C=C1)N2C(=O)[C@H]3[C@H]4C=CC5=CC=CC=C5N4[C@@H]([C@H]3C2=O)C(=O)C6=CC=CC=C6

DOS

IR

Vibrations