Geometry & MOs

Info

ID:

127650

PubChem CID:

51010443

Reduced:

O3C12H16 (2)

Stoich.:

A3B12C16 (2)

Weight, g/mol:

1740.503952

ΔHf, kcal/mol:

-274.19

Dipole, Da:

5.52

IP(EA), eV:

 -10.16(0.29)

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,38S,40S,41S,42S,43S,44S,45S,46S,47S,48S,49S,50R,51S,52S,53S,54S,55S,56S)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,25,30,35,40-hexakis(hydroxymethyl)-20-[(4-methylphenyl)sulfonyloxymethyl]-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-15-yl]methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetate

Drug info:

PubChemData

Smile

CCCC[C@@H]1C[C@@]23C[C@]1(CC[C@@H]2[C@@]45CC=C[C@]([C@@H]4[C@H]3C(=O)O)(C(=O)O5)C)OC(=O)C

DOS

IR

Vibrations