Geometry & MOs

Info

ID:

52549

PubChem CID:

12015461

Reduced:

O38C51H76 (1)

Stoich.:

A38B51C76 (1)

Weight, g/mol:

1296.401458

ΔHf, kcal/mol:

-1646.45

Dipole, Da:

7.19

IP(EA), eV:

 -10.03(-1.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-O-methyl 4-O-[[(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] benzene-1,4-dicarboxylate

Drug info:

PubChemData

Smile

COC(=O)C1=CC=CC=C1C(=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