Geometry & MOs

Info

ID:

178698

PubChem CID:

76370475

Reduced:

CaN2O5H22C27 (1)

Stoich.:

AB2C5D22E27 (1)

Weight, g/mol:

1128.322814

ΔHf, kcal/mol:

-149.97

Dipole, Da:

8.51

IP(EA), eV:

 -8.48(-0.65)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5,10,15,20,25,30,35-heptakis(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]nonatetraconta-5,20,42-triene-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol

Drug info:

PubChemData

Smile

CC1=NOC(=C1N=C([O-])OC(C)C2=CC=CC=C2)C3=CC=C(C=C3)C4=CC=C(C=C4)CC(=O)[O-].[Ca+2]

DOS

IR

Vibrations