Geometry & MOs

Info

ID:

317215

PubChem CID:

126633382

Reduced:

N3O7C33H51 (1)

Stoich.:

A3B7C33D51 (1)

Weight, g/mol:

452.219889

ΔHf, kcal/mol:

-276.47

Dipole, Da:

9.02

IP(EA), eV:

 -8.2(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(9aR)-6-ethyl-3-[(1Z,4E,6E,8E)-1-hydroxy-10-methyl-3-oxododeca-1,4,6,8-tetraenyl]-9a-methyl-4,5,6,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione

Drug info:

PubChemData

Smile

C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2)NCCN(C)C)/C)OC)OC(=O)C)\C)C)O)OC

DOS

IR

Vibrations