Geometry & MOs

Info

ID:

52547

PubChem CID:

12015458

Reduced:

CuSN2F3O5H28C33 (1)

Stoich.:

ABC2D3E5F28G33 (1)

Weight, g/mol:

1238.395979

ΔHf, kcal/mol:

-177.37

Dipole, Da:

7.94

IP(EA), eV:

 -9.28(-1.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methyl benzoate

Drug info:

PubChemData

Smile

C1[C@@H](N=C(O1)C2=CC=CC=C2C3=CC=CC=C3C4=N[C@H](CO4)CC5=CC=CC=C5)CC6=CC=CC=C6.C(F)(F)(F)S(=O)(=O)[O-].[Cu+]

DOS

IR

Vibrations