(2S,4R,5S,6S)-2-[(4S,5R)-4-(acetyloxy)-5-benzyl-3-methylidenehexyl]-2-carbamoyl-4-({[(2E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy}methyl)-5-hydroxy-1,3-dioxane-4,5,6-tricarboxylic acid - Moligand™ , Inhibitor of squalene synthase , CAS No.S608761, Inhibitor of squalene synthase

CAS: S608761 Cat. No.: S608761 PubChem CID: 44373472
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GRADE & PURITY Moligand™ ? Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools.
Synonyms
compound 16a
Storage
Room temperature
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Size
Status
Price
Qty
5mg
S608761-5mg
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.
$799.90
25mg
S608761-25mg
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.
$1,714.90
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Why this grade

Moligand™ Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Room temperature Ships Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Synonyms
compound 16a
Specifications & Purity
Moligand™
Storage
Room temperature
Grade
Moligand™
Action Type
INHIBITOR
Mechanism of action
Inhibitor of squalene synthase
Names and Identifiers
Canonical SmilesCC[C@@H](C[C@@H](/C=C/C(=O)OC[C@]1(O[C@](CCC(=C)[C@H]([C@@H](Cc2ccccc2)C)OC(=O)C)(O[C@@H]([C@@]1(O)C(=O)O)C(=O)O)C(=O)N)C(=O)O)C)C
IUPAC Name(2S,4R,5S,6S)-2-[(4S,5R)-4-(acetyloxy)-5-benzyl-3-methylidenehexyl]-2-carbamoyl-4-({[(2E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy}methyl)-5-hydroxy-1,3-dioxane-4,5,6-tricarboxylic acid
InChIKeyTWYYFYNJOJGNFP-CUXYNZQBSA-N
INCHI1S/C35H47NO14/c1-7-20(2)17-21(3)13-14-26(38)47-19-33(31(42)43)35(46,32(44)45)28(29(39)40)49-34(50-33,30(36)41)16-15-22(4)27(48-24(6)37)23(5)18-25-11-9-8-10-12-25/h8-14,20-21,23,27-28,46H,4,7,15-19H2,1-3,5-6H3,(H2,36,41)(H,39,40)(H,42,43)(H,44,45)/b14-13+/t20-,21+,23+,27+,28+,33-,34-,35+/m0/s1
Isomeric SMILES CC[C@H](C)C[C@H](C)/C=C/C(=O)OC[C@@]1([C@@]([C@H](O[C@](O1)(CCC(=C)[C@H]([C@H](C)CC2=CC=CC=C2)OC(=O)C)C(=O)N)C(=O)O)(C(=O)O)O)C(=O)O
PubChem CID 44373472

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

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✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

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Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
SubclassPentacarboxylic acids and derivatives
Intermediate Tree Nodes Not available
Direct ParentPentacarboxylic acids and derivatives
Alternative Parents Phenylpropanes  Fatty acid esters  Ketals  1,3-dioxanes  Alpha hydroxy acids and derivatives  Fatty amides  Tertiary alcohols  Enoate esters  Primary carboxylic acid amides  Oxacyclic compounds  Carboxylic acids  Hydrocarbon derivatives  Organopnictogen compounds  Carbonyl compounds  Organonitrogen compounds  Organic oxides  
Molecular FrameworkAromatic heteromonocyclic compounds
Substituents Pentacarboxylic acid or derivatives - Phenylpropane - Ketal - Fatty acid ester - Meta-dioxane - Alpha-hydroxy acid - Monocyclic benzene moiety - Fatty amide - Hydroxy acid - Fatty acyl - Benzenoid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Tertiary alcohol - Carboxamide group - Carboxylic acid ester - Primary carboxylic acid amide - Oxacycle - Carboxylic acid - Acetal - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Alcohol - Aromatic heteromonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.
External Descriptors Not available
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
FDFT1 Tchem Squalene synthase (1 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
Mechanisms of Action
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Solution Calculators
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