Geometry & MOs

Info

ID:

127877

PubChem CID:

51020491

Reduced:

NO5C17H19 (1)

Stoich.:

AB5C17D19 (1)

Weight, g/mol:

1764.698415

ΔHf, kcal/mol:

-139.15

Dipole, Da:

3.29

IP(EA), eV:

-10.54(-0.19)

Spin(Sz, S2):

None, None

Charge, e:

0

Chem-info

IUPAC name:

(1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36R,37S,38R,39S,40R,41S,42R,43S,44R,45R,46R,47S,48R,49S)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-37,39,41,43,45,47,49-heptakis(phenylmethoxy)-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]nonatetracontane-36,38,40,42,44,46,48-heptol

Drug info:

PubChemData

Smile

C[C@]12CC[C@](C1(C)C)(OC2=O)C(=O)O[C@@]3(C[C@H]4C=C[C@@H]3O4)C#N

DOS

IR

Vibrations