Geometry & MOs

Info

ID:

83593

PubChem CID:

49858484

Reduced:

NO3C14H17 (3)

Stoich.:

AB3C14D17 (3)

Weight, g/mol:

374.151809

ΔHf, kcal/mol:

-277.66

Dipole, Da:

5.39

IP(EA), eV:

 -8.48(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,9S)-9-butyl-5-phenyl-4,8,17-trioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),5,11,13,15-pentaen-3-one

Drug info:

PubChemData

Smile

CCCNC(=O)OC[C@@H]1[C@@H](C=C[C@H](O1)CCON=CC2=CC=C(C=C2)C(=O)N3[C@@H](CC[C@@H]([C@@H]3C4=CC=C(C=C4)C)C)C(=O)OC)OC5=CC=C(C=C5)OC

DOS

IR

Vibrations