QS-21-APIOSE 3-ACYL ISOMER

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C92H148O46
Molecular Weight	1990.1319
Optical Activity	UNSPECIFIED
Defined Stereocenters	51 / 51
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC[C@H](C)[C@H](C[C@H](O)CC(=O)O[C@@H](C[C@H](O)CC(=O)O[C@H]1[C@@H](O)[C@@H](C)O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C4=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)C(O)=O)[C@@](C)(C=O)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]3O)[C@@H]1O[C@@H]%10O[C@@H](C)[C@H](O[C@@H]%11OC[C@@H](O)[C@H](O[C@@H]%12OC[C@](O)(CO)[C@H]%12O)[C@H]%11O)[C@@H](O)[C@H]%10O)[C@@H](C)CC)O[C@@H]%13O[C@@H](CO)[C@H](O)[C@H]%13O

InChI

InChIKey=CNEYUDLWGDOPIY-OILHOGHJSA-N

InChI=1S/C92H148O46/c1-13-36(3)46(126-54(102)25-41(98)24-47(37(4)14-2)127-80-63(111)59(107)49(30-94)128-80)23-40(97)26-55(103)131-70-56(104)38(5)124-82(73(70)136-79-65(113)61(109)68(39(6)125-79)132-78-67(115)69(45(100)32-122-78)133-84-75(116)91(120,34-96)35-123-84)138-85(119)92-22-21-86(7,8)27-43(92)42-15-16-51-87(9)19-18-53(88(10,33-95)50(87)17-20-89(51,11)90(42,12)28-52(92)101)130-83-74(137-81-64(112)60(108)58(106)48(29-93)129-81)71(66(114)72(135-83)76(117)118)134-77-62(110)57(105)44(99)31-121-77/h15,33,36-41,43-53,56-75,77-84,93-94,96-101,104-116,120H,13-14,16-32,34-35H2,1-12H3,(H,117,118)/t36-,37-,38+,39-,40-,41-,43-,44+,45+,46-,47-,48+,49-,50+,51+,52+,53-,56-,57-,58-,59-,60-,61-,62+,63+,64+,65+,66-,67+,68-,69-,70-,71-,72-,73+,74+,75-,77-,78-,79-,80+,81-,82-,83+,84-,87-,88-,89+,90+,91+,92+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C92H148O46
Molecular Weight	1990.1319
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	51 / 51
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 13:08:21 GMT 2025` Edited by `admin` on `Wed Apr 02 13:08:21 GMT 2025`
Record UNII	AQ4VZ279P5
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

QS-21-APIOSE 3-ACYL ISOMER

Common Name

English

(3.BETA.,4.ALPHA.,16.ALPHA.)-28-((O-D-APIO-.BETA.-D-FURANOSYL-(1->3)-O-.BETA.-D-XYLOPYRANOSYL-(1->4)-O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->2)-3-O-((3S,5S,6S)-5-(((3S,5S,6S)-5-(.ALPHA.-L-ARABINOFURANOSYLOXY)-3-HYDROXY-6-METHYL-1-OXOOCTYL)OXY)-3-HYDROXY-6

Preferred Name

English

QS-21B-APIOSE ISOMER

Common Name

English

QS-21B-API

Common Name

English

.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,4.ALPHA.,16.ALPHA.)-28-((O-D-APIO-.BETA.-D-FURANOSYL-(1->3)-O-.BETA.-D-XYLOPYRANOSYL-(1->4)-O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->2)-3-O-((3S,5S,6S)-5-(((3S,5S,6S)-5-(.ALPHA.-L-ARABINOFURANOSYLOXY)-3-HYDROXY-

Common Name

English

Code System Code Type Description

FDA UNII

AQ4VZ279P5

Created by admin on Wed Apr 02 13:08:21 GMT 2025 , Edited by admin on Wed Apr 02 13:08:21 GMT 2025

PRIMARY

CAS

250643-64-2

Created by admin on Wed Apr 02 13:08:21 GMT 2025 , Edited by admin on Wed Apr 02 13:08:21 GMT 2025

PRIMARY

PUBCHEM

155884439

Created by admin on Wed Apr 02 13:08:21 GMT 2025 , Edited by admin on Wed Apr 02 13:08:21 GMT 2025

PRIMARY

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