Geometry & MOs

Info

ID:

144487

PubChem CID:

53376352

Reduced:

SN3O5C21H25 (2)

Stoich.:

AB3C5D21E25 (2)

Weight, g/mol:

367.178358

ΔHf, kcal/mol:

-319.68

Dipole, Da:

9.14

IP(EA), eV:

 -8.7(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3aS,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-1'-(2-methylphenyl)spiro[4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-3,2'-aziridine]-2,9-dione

Drug info:

PubChemData

Smile

CC1=C(C(NC(=S)N1)C2=CC(=C(C=C2)OC/C=C/COC3=C(C=C(C=C3)C4C(=C(NC(=S)N4)C)C(=O)N5CCC[C@H]5C(=O)OC)OC)OC)C(=O)N6CCC[C@H]6C(=O)OC

DOS

IR

Vibrations