pluronic L31
poloxamer

Pluronic L31 is a difunctional block copolymer surfactant, with an average molecular weight of 1100. The molecule illustrated here has two ethylene oxide units, then sixteen propylene oxide units and finishes with two more ethylene oxide units. This molecule has a molecular weight of 1123. The three-dimensional picture shows the stereoisomer for which all sixteen stereocentres have the S configuration. This molecule is probably a typical component of L31, but it is just one of the large number of similar molecules which make up the surfactant. More information is available on the BASF website.

The InChI does not define the stereochemistry of the molecule.

Canonical SMILES

InChI
InChI=1/C56H114O21/c1-41(25-61-22-21-59-19-17-57)63-27-43(3)65-29-45(5)67-31-47(7)69-33-49(9)71-35-51(11)73-37-53(13)75-39-55(15)77-40-56(16)76-38-54(14)74-36-52(12)72-34-50(10)70-32-48(8)68-30-46(6)66-28-44(4)64-26-42(2)62-24-23-60-20-18-58/h41-58H,17-40H2,1-16H3
AuxInfo=1/0/N:32,74,33,73,34,72,35,71,36,70,37,69,38,68,39,79,2,67,3,66,5,6,64,63,8,60,11,57,14,54,17,51,20,48,23,45,26,42,29,77,9,61,12,58,15,55,18,52,21,49,24,46,27,43,30,78,1,75,4,65,7,62,10,59,13,56,16,53,19,50,22,47,25,44,28,41,31/rA:79nOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCHOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCOHCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s9;s12;s15;s18;s21;s24;s27;s30;s1;;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s43;s46;s49;s52;s55;s58;s61;s67;s75;s31;s41s77;s78;/rC:-10.3598,1.0336,0;-9.6454,1.4461,0;-8.9309,1.0336,0;-8.2164,1.4461,0;-7.5019,1.0336,0;-6.7875,1.4461,0;-6.073,1.0336,0;-5.3585,1.4461,0;-4.6441,1.0336,0;-3.9296,1.4461,0;-3.2151,1.0336,0;-2.5006,1.4461,0;-1.7862,1.0336,0;-1.0717,1.4461,0;-.3572,1.0336,0;.3572,1.4461,0;1.0717,1.0336,0;1.7862,1.4461,0;2.5006,1.0336,0;3.2151,1.4461,0;3.9296,1.0336,0;4.6441,1.4461,0;5.3585,1.0336,0;6.073,1.4461,0;6.7875,1.0336,0;7.5019,1.4461,0;8.2164,1.0336,0;8.9309,1.4461,0;9.6454,1.0336,0;10.3598,1.4461,0;11.0743,1.0336,0;-4.6441,.2086,0;-2.5006,2.2711,0;-.3572,.2086,0;1.7862,2.2711,0;3.9296,.2086,0;6.073,2.2711,0;8.2164,.2086,0;10.3598,2.2711,0;-11.0743,1.4461,0;10.3285,-1.0336,0;9.614,-1.4461,0;8.8996,-1.0336,0;8.1851,-1.4461,0;7.4706,-1.0336,0;6.7562,-1.4461,0;6.0417,-1.0336,0;5.3272,-1.4461,0;4.6128,-1.0336,0;3.8983,-1.4461,0;3.1838,-1.0336,0;2.4693,-1.4461,0;1.7549,-1.0336,0;1.0404,-1.4461,0;.3259,-1.0336,0;-.3885,-1.4461,0;-1.103,-1.0336,0;-1.8175,-1.4461,0;-2.532,-1.0336,0;-3.2464,-1.4461,0;-3.9609,-1.0336,0;-4.6754,-1.4461,0;-5.3898,-1.0336,0;-6.1043,-1.4461,0;-6.8188,-1.0336,0;-7.5333,-1.4461,0;-8.2477,-1.0336,0;8.8996,-.2086,0;6.7562,-2.2711,0;4.6128,-.2086,0;2.4693,-2.2711,0;.3259,-.2086,0;-1.8175,-2.2711,0;-3.9609,-.2086,0;-8.9622,-1.4461,0;-9.6767,-1.0336,0;11.0743,.2086,0;10.3598,-.2039,0;9.6454,.2086,0;

MInChI v0.9
MInChIxe1 C56H114O21 c1xh41xl25xh 61xh22xh21xh 59xh19xh17xh 57xr63xh27xh 43xl3xr65xh2 9xh45xl5xr67 xh31xh47xl7x r69xh33xh49x l9xr71xh35xh 51xl11xr73xh 37xh53xl13xr 75xh39xh55xl 15xr77xh40xh 56xl16xr76xh 38xh54xl14xr 74xh36xh52xl 12xr72xh34xh 50xl10xr70xh 32xh48xl8xr6 8xh30xh46xl6 xr66xh28xh44 xl4xr64xh26x h42xl2xr62xh 24xh23xh60xh 20xh18xh58xs h41xh58Hxc17 xh40H2xc1xh1 6H3

Structure files

Conformation
The geometry illustrated is a low energy conformation of the all S stereoisomer, found using a combination of GACK, LCMM and Monte-Carlo conformation searches, with the AMBER force field and a continuum water model.