Allin

Structural Information

Molecular Formula

C₄₂H₅₆O₂₁S₇

SMILES

C([C@@H]1[C@@H]2[C@H]3[C@H](S3)[C@H](O1)O[C@H]4[C@@H](O[C@@H]([C@@H]5[C@@H]4S5)O[C@H]6[C@@H](O[C@H]([C@@H]7[C@H]6S7)O[C@H]8[C@@H](O[C@H]([C@H]9[C@@H]8S9)O[C@H]1[C@H](O[C@H]([C@H]3[C@H]1S3)O[C@H]1[C@@H](O[C@@H]([C@@H]3[C@@H]1S3)O[C@H]1[C@@H](O[C@H](O2)[C@@H]2[C@H]1S2)CO)CO)CO)CO)CO)CO)O

InChI

InChI=1S/C42H56O21S7/c43-1-8-15-22-29(64-22)36(50-8)58-16-9(2-44)52-38(31-23(16)66-31)60-18-11(4-46)54-40(33-25(18)68-33)62-20-13(6-48)56-42(35-27(20)70-35)63-21-14(7-49)55-41(34-28(21)69-34)61-19-12(5-47)53-39(32-26(19)67-32)59-17-10(3-45)51-37(57-15)30-24(17)65-30/h8-49H,1-7H2/t8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19+,20-,21-,22-,23+,24+,25-,26-,27+,28-,29-,30-,31+,32-,33+,34-,35-,36-,37+,38-,39+,40-,41+,42+/m0/s1

InChIKey

NAXKFVIRJICPAO-LHNWDKRHSA-N

Compound name

[(1S,3S,4R,6R,7R,9S,10S,12R,13R,15R,16S,18R,19R,21S,22R,24R,25R,27S,28S,30R,31S,33S,34R,36S,37S,39S,40S,42S,44R,46S,48S,50S,52R,54S,56S)-46,48,50,52,54,56-hexakis(hydroxymethyl)-2,8,14,20,26,32,38,43,45,47,49,51,53,55-tetradecaoxa-5,11,17,23,29,35,41-heptathiapentadecacyclo[37.3.2.23,7.29,13.215,19.221,25.227,31.233,37.04,6.010,12.016,18.022,24.028,30.034,36.040,42]hexapentacontan-44-yl]methanol

Related CIDs

• CID 154496136