Geometry & MOs

Info

ID:

52550

PubChem CID:

12015463

Reduced:

O38C51H76 (1)

Stoich.:

A38B51C76 (1)

Weight, g/mol:

1400.448802

ΔHf, kcal/mol:

-1562.27

Dipole, Da:

12.23

IP(EA), eV:

 -8.33(-1.7)

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,36R,38R,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-20-yl]methyl benzoate

Drug info:

PubChemData

Smile

COC(=O)C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]3[C@H]([C@H]([C@H](O2)O[C@H]4[C@H](O[C@@H]([C@@H]([C@@H]4O)O)O[C@H]5[C@H](O[C@@H]([C@@H]([C@@H]5O)O)O[C@H]6[C@H](O[C@@H]([C@@H]([C@@H]6O)O)O[C@H]7[C@H](O[C@@H]([C@@H]([C@@H]7O)O)O[C@H]8[C@H](O[C@@H]([C@@H]([C@@H]8O)O)O[C@H]9[C@H](O[C@H](O3)[C@@H]([C@@H]9O)O)CO)CO)CO)CO)CO)CO)O)O

DOS

IR

Vibrations