Geometry & MOs

Info

ID:

386748

PubChem CID:

134982777

Reduced:

NO3C29H31 (1)

Stoich.:

AB3C29D31 (1)

Weight, g/mol:

670.28718

ΔHf, kcal/mol:

-26.78

Dipole, Da:

1.51

IP(EA), eV:

 -8.93(-0.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(7Z)-19,40-dioxanonacyclo[40.2.2.23,6.29,12.214,17.020,29.023,28.030,39.031,36]dopentaconta-1(44),3(52),4,6(51),7,9(50),10,12(49),14(48),15,17(47),20(29),21,23,25,27,30(39),31,33,35,37,42,45-tricosaene

Drug info:

PubChemData

Smile

C1[C@H](CN([C@@H]1/C=C/C(=O)COCC2=CC=CC=C2)CC3=CC=CC=C3)OCC4=CC=CC=C4

DOS

IR

Vibrations