Geometry & MOs

Info

ID:

398516

PubChem CID:

135033638

Reduced:

O11H52C53 (1)

Stoich.:

A11B52C53 (1)

Weight, g/mol:

349.225308

ΔHf, kcal/mol:

-312.35

Dipole, Da:

6.86

IP(EA), eV:

 -9.01(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[3-[(3R,4aS,9aS)-3-methyl-1,6-dioxo-3,4,4a,5,9,9a-hexahydro-2H-benzo[7]annulen-7-yl]propyl]carbamate

Drug info:

PubChemData

Smile

C[C@H]1C[C@H]2[C@H]3[C@@H]1[C@@H](OC=C3C(=O)O2)OC4C(C(C(C(O4)COCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OC(=O)/C=C/C8=CC=C(C=C8)OCC9=CC=CC=C9

DOS

IR

Vibrations