Geometry & MOs

Info

ID:

298844

PubChem CID:

117661636

Reduced:

N4O60C83H138 (1)

Stoich.:

A4B60C83D138 (1)

Weight, g/mol:

3262.512625

ΔHf, kcal/mol:

-2715.07

Dipole, Da:

29.09

IP(EA), eV:

 -9.87(-0.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(6S,9S,12S,21S,27S,36S,42S,48S,54S,60S,66S,71R,80S,83S,86S,89S,92S)-36,51,80-tris(4-aminobutyl)-18,24,39-tris(2-amino-2-oxoethyl)-42,45,57-tribenzyl-83,89-bis(3-carbamimidamidopropyl)-54,60-bis[(1R)-1-hydroxyethyl]-21,30,63-tris(hydroxymethyl)-48-(1H-indol-3-ylmethyl)-3,9,27,77-tetramethyl-6-(2-methylsulfanylethyl)-2,5,8,11,17,20,23,26,29,34,37,40,43,46,49,52,55,58,61,64,65,72,73,76,79,82,85,88,91-nonacosaoxo-33,66,71-tris(sulfanylmethyl)-1,4,7,10,16,19,22,25,28,31,32,35,38,41,44,47,50,53,56,59,62,67,70,75,78,81,84,87,90-nonacosazatricyclo[90.3.0.012,16]pentanonacontan-86-yl]propanoic acid

Drug info:

PubChemData

Smile

C[C@@H]1[C@@H](C[C@](OC1[C@@H](C(CO)O)O)(COCC2[C@@H](C([C@@H]([C@@H](O2)O[C@@H]3C(O[C@H]([C@H](C3O)NC(=O)C)OC4[C@H](O[C@@H]([C@H](C4O)O)CO)OC5[C@H]([C@@H](OC([C@H]5O)CO[C@@H]6[C@@H](C([C@@H](C(O6)CO)O)O)O[C@H]7C(C([C@@H]([C@@H](O7)CO)O[C@H]8[C@H](C([C@H](C(O8)CO[C@@]9(C[C@H]([C@H](C(O9)[C@@H](C(CO)O)O)C)O)OC=O)O)O)O)O)NC(=O)C)O[C@@H]1C(O[C@H]([C@H](C1O)NC(=O)C)O[C@@H]1C(O[C@H]([C@H](C1O)NC(=O)C)O)CO)CO)O)CO)O)O)O)OC=O)O

DOS

IR

Vibrations