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Details

Stereochemistry ABSOLUTE
Molecular Formula C51H88O60S13
Molecular Weight 2078.053
Optical Activity UNSPECIFIED
Defined Stereocenters 29 / 29
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of PIXATIMOD

SMILES

[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=LNUFLCYMSVYYNW-ZPJMAFJPSA-N
InChI=1S/C51H88O60S13/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)/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 C51H88O60S13
Molecular Weight 2078.053
Charge 0
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 11:55:42 UTC 2023
Edited
by admin
on Sat Dec 16 11:55:42 UTC 2023
Record UNII
66QR34C83N
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
PIXATIMOD
INN  
Official Name English
Pixatimod [WHO-DD]
Common Name English
pixatimod [INN]
Common Name English
PG-545 FREE ACID
Code English
Code System Code Type Description
PUBCHEM
57412325
Created by admin on Sat Dec 16 11:55:43 UTC 2023 , Edited by admin on Sat Dec 16 11:55:43 UTC 2023
PRIMARY
SMS_ID
300000034341
Created by admin on Sat Dec 16 11:55:43 UTC 2023 , Edited by admin on Sat Dec 16 11:55:43 UTC 2023
PRIMARY
CAS
1144617-49-1
Created by admin on Sat Dec 16 11:55:43 UTC 2023 , Edited by admin on Sat Dec 16 11:55:43 UTC 2023
PRIMARY
INN
10685
Created by admin on Sat Dec 16 11:55:43 UTC 2023 , Edited by admin on Sat Dec 16 11:55:43 UTC 2023
PRIMARY
NCI_THESAURUS
C95202
Created by admin on Sat Dec 16 11:55:43 UTC 2023 , Edited by admin on Sat Dec 16 11:55:43 UTC 2023
PRIMARY
FDA UNII
66QR34C83N
Created by admin on Sat Dec 16 11:55:43 UTC 2023 , Edited by admin on Sat Dec 16 11:55:43 UTC 2023
PRIMARY
Related Record Type Details
TARGET -> AGONIST
SALT/SOLVATE -> PARENT
Related Record Type Details
ACTIVE MOIETY