Geometry & MOs

Info

ID:

49637

PubChem CID:

11533427

Reduced:

S2N5O6H19C21 (1)

Stoich.:

A2B5C6D19E21 (1)

Weight, g/mol:

501.236267

ΔHf, kcal/mol:

-90.27

Dipole, Da:

3.01

IP(EA), eV:

 -9.62(-1.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,6E,9S,9aR,10R,11aS)-1,5-dihydroxy-9-(methoxymethyl)-9a,11a-dimethyl-4,7-dioxo-6-(pyrrolidin-1-ylmethylidene)-2,3,3a,9,10,11-hexahydro-1H-indeno[4,5-h]isochromen-10-yl] acetate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N=C(C(=C1)C#N)N2CC(C2)C(=O)NS(=O)(=O)C3=CC=C(S3)C4=CC=NO4)C

DOS

IR

Vibrations