Geometry & MOs

Info

ID:

48716

PubChem CID:

11528258

Reduced:

S2N4O10C26H31 (2)

Stoich.:

A2B4C10D26E31 (2)

Weight, g/mol:

1246.20986

ΔHf, kcal/mol:

-673.0

Dipole, Da:

11.5

IP(EA), eV:

 -9.01(-1.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(=O)OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)SC2=NN=C(N2/N=C/C3=CC=C(C=C3)OC)SCCCCSC4=NN=C(N4/N=C/C5=CC=C(C=C5)OC)S[C@@H]6O[C@@H]([C@H]([C@@H]([C@H]6OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C

DOS

IR

Vibrations