PIXATIMOD SODIUM

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C51H75O60S13.13Na
Molecular Weight	2363.817
Optical Activity	UNSPECIFIED
Defined Stereocenters	29 / 29
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@]5([H])O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@]6([H])O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@]7([H])O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@]8([H])O[C@H](COS([O-])(=O)=O)[C@@H](OS([O-])(=O)=O)[C@H](OS([O-])(=O)=O)[C@H]8OS([O-])(=O)=O)[C@H](OS([O-])(=O)=O)[C@H]7OS([O-])(=O)=O)[C@H](OS([O-])(=O)=O)[C@H]6OS([O-])(=O)=O)[C@H](OS([O-])(=O)=O)[C@H]5OS([O-])(=O)=O)[C@H](C)CCCC(C)C

InChI

InChIKey=PHIUHBOJEMIHQZ-YAPWIAIGSA-A

InChI=1S/C51H88O60S13.13Na/c1-22(2)7-6-8-23(3)27-11-12-28-26-10-9-24-17-25(13-15-50(24,4)29(26)14-16-51(27,28)5)95-46-42(108-121(79,80)81)38(104-117(67,68)69)34(30(96-46)18-91-112(52,53)54)100-47-43(109-122(82,83)84)39(105-118(70,71)72)35(31(97-47)19-92-113(55,56)57)101-48-44(110-123(85,86)87)40(106-119(73,74)75)36(32(98-48)20-93-114(58,59)60)102-49-45(111-124(88,89)90)41(107-120(76,77)78)37(103-116(64,65)66)33(99-49)21-94-115(61,62)63;;;;;;;;;;;;;/h22-49H,6-21H2,1-5H3,(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90);;;;;;;;;;;;;/q;13*+1/p-13/t23-,24+,25+,26+,27-,28+,29+,30-,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,47-,48-,49-,50+,51-;;;;;;;;;;;;;/m1............./s1

HIDE SMILES / InChI

Molecular Formula	Na
Molecular Weight	22.9898
Charge	1
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C51H75O60S13
Molecular Weight	2064.95
Charge	-13
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	29 / 29
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 11:31:37 UTC 2023` Edited by `admin` on `Sat Dec 16 11:31:37 UTC 2023`
Record UNII	99N289ZQ8L
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

PIXATIMOD SODIUM

Common Name

English

PG-545

Common Name

English

PG 545

Code

English

.BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,5.ALPHA.)-CHOLESTAN-3-YL O-2,3,4,6-TETRA-O-SULFO-.ALPHA.-D-GLUCOPYRANOSYL-(1->4)-O-2,3,6-TRI-O-SULFO-.ALPHA.-D-GLUCOPYRANOSYL-(1->4)-O-2,3,6-TRI-O-SULFO-.ALPHA.-D-GLUCOPYRANOSYL-(1->4)-, 2,3,6-TRIS(HYDROGEN SULFATE), SO

Systematic Name

English

((2R,3R,4S,5R,6R)-2-((2R,3R,4S,5R,6R)-6-((2R,3R,4S,5R,6R)-6-((2R,3R,4S,5R,6R)-6-(((3S,5S,8R,9S,10S,13R,14S,17R)-17-((1R)-1,5-DIMETHYLHEXYL)-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA(A)PHENANTHREN-3-YL)OXY)-4,5-DISULFOO

Systematic Name

English

Code System Code Type Description

FDA UNII

99N289ZQ8L

Created by admin on Sat Dec 16 11:31:37 UTC 2023 , Edited by admin on Sat Dec 16 11:31:37 UTC 2023

PRIMARY

CAS

1144492-69-2

Created by admin on Sat Dec 16 11:31:37 UTC 2023 , Edited by admin on Sat Dec 16 11:31:37 UTC 2023

PRIMARY

PUBCHEM

57412324

Created by admin on Sat Dec 16 11:31:37 UTC 2023 , Edited by admin on Sat Dec 16 11:31:37 UTC 2023

PRIMARY

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