U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C82H135NO36
Molecular Weight 1710.9344
Optical Activity UNSPECIFIED
Defined Stereocenters 43 / 43
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of GPI-0100 COMPONENT DODECYLAMIDE DERIVATIVE OF DEACYLATED QS-18 SAPONINS

SMILES

[H][C@@]%12(O[C@H]1[C@@H](C)O[C@@]([H])(O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]2OC(=O)[C@]34CCC(C)(C)C[C@@]3([H])C5=CC[C@]6([H])[C@@]7(C)CC[C@H](O[C@]8([H])O[C@@H]([C@@H](O)[C@H](O[C@]9([H])OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@]%10([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]%10O)C(=O)NCCCCCCCCCCCC)[C@@](C)(C=O)[C@]7([H])CC[C@@]6(C)[C@]5(C)C[C@H]4O)[C@H](O)[C@@H]1O[C@]%11([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)OC[C@@H](O)[C@H](O)[C@H]%12O

InChI

InChIKey=VQFOXYSOUVABEH-FJTLNYLASA-N
InChI=1S/C82H135NO36/c1-10-11-12-13-14-15-16-17-18-19-28-83-68(104)65-60(102)63(114-70-57(99)50(92)41(88)34-107-70)67(118-72-59(101)54(96)52(94)43(32-85)111-72)75(116-65)112-47-23-24-78(6)44(79(47,7)35-86)22-25-80(8)45(78)21-20-38-39-29-77(4,5)26-27-82(39,46(89)30-81(38,80)9)76(105)119-74-66(55(97)48(90)36(2)108-74)117-73-61(103)64(115-71-58(100)53(95)51(93)42(31-84)110-71)62(37(3)109-73)113-69-56(98)49(91)40(87)33-106-69/h20,35-37,39-67,69-75,84-85,87-103H,10-19,21-34H2,1-9H3,(H,83,104)/t36-,37-,39+,40-,41-,42-,43-,44-,45-,46-,47+,48+,49+,50+,51-,52+,53+,54+,55+,56-,57-,58-,59-,60+,61-,62+,63+,64+,65+,66-,67-,69+,70+,71+,72+,73+,74+,75-,78+,79+,80-,81-,82-/m1/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
GPI-0100 COMPONENT DODECYLAMIDE DERIVATIVE OF DEACYLATED QS-18 SAPONINS
Common Name English
OLEAN-12-EN-28-OIC ACID, 3-((O-.BETA.-D-GALACTOPYRANOSYL-(1->2)-O-(.BETA.-D-XYLOPYRANOSYL-(1->3))-N-DODECYL-.BETA.-D-GLUCOPYRANURONAMIDOSYL)OXY)-16-HYDROXY-23-OXO-, O-.BETA.-D-GLUCOPYRANOSYL-(1->3)-O-(.BETA.-D-XYLOPYRANOSYL-(1->4))-O-6-DEOXY-.ALPHA.-L-MA
Systematic Name English
Code System Code Type Description
CAS
622829-91-8
Created by admin on Sat Dec 16 16:09:53 GMT 2023 , Edited by admin on Sat Dec 16 16:09:53 GMT 2023
PRIMARY
PUBCHEM
154824288
Created by admin on Sat Dec 16 16:09:53 GMT 2023 , Edited by admin on Sat Dec 16 16:09:53 GMT 2023
PRIMARY
FDA UNII
M8IJ719O33
Created by admin on Sat Dec 16 16:09:53 GMT 2023 , Edited by admin on Sat Dec 16 16:09:53 GMT 2023
PRIMARY