dalvastatin - Moligand™ , Inhibitor of hydroxymethylglutaryl-CoA reductase, CAS No.132100-55-1, Inhibitor of hydroxymethylglutaryl-CoA reductase

CAS: 132100-55-1 Cat. No.: D609728

GRADE & PURITY Moligand™

Synonyms

Dalvastatina [INN-Spanish] | RG-12561 | DALVASTATIN [INN] | UNII-ZWE0X0IG9D | DALVASTATIN [USAN] | Dalvastatina | 2H-Pyran-2-one, tetrahydro-6-(2-(2-(4-fluoro-3-methylphenyl)-4,4,6,6-tetramethyl-1-cyclohexen-1-yl)ethenyl)-4-hydroxy-, (4R-(4-alpha,6-beta(E

Storage

Room temperature

Specifications

Synonymes

Dalvastatina [INN-Spanish] | RG-12561 | DALVASTATIN [INN] | UNII-ZWE0X0IG9D | DALVASTATIN [USAN] | Dalvastatina | 2H-Pyran-2-one, tetrahydro-6-(2-(2-(4-fluoro-3-methylphenyl)-4,4,6,6-tetramethyl-1-cyclohexen-1-yl)ethenyl)-4-hydroxy-, (4R-(4-alpha,6-beta(E

Spécifications et pureté

Moligand™

Conditions de stockage de stockage

Room temperature

Grade

Moligand™

Type d'action

INHIBITOR

Mécanisme d'action

Inhibitor of hydroxymethylglutaryl-CoA reductase

Noms et identifiants

• Sourires canoniques: CC1=C(C=CC(=C1)C2=C(C(CC(C2)(C)C)(C)C)C=CC3CC(CC(=O)O3)O)F
• IUPAC Name: (4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4,4,6,6-tetramethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
• InChIKey: VDSBXXDKCUBMQC-HNGSOEQISA-N
• INCHI: 1S/C24H31FO3/c1-15-10-16(6-9-21(15)25)19-13-23(2,3)14-24(4,5)20(19)8-7-18-11-17(26)12-22(27)28-18/h6-10,17-18,26H,11-14H2,1-5H3/b8-7+/t17-,18-/m1/s1
• Isomères SMILES: CC1=C(C=CC(=C1)C2=C(C(CC(C2)(C)C)(C)C)/C=C/[C@@H]3C[C@H](CC(=O)O3)O)F
• CAS alternatif: 132100-55-1,135910-20-2
• Termes d'entrée MeSH: 6-(2-(2-(4-fluoro-3-methylphenyl)-4,4,6,6-tetramethyl-1-cyclohexen-1-yl)ethenyl)tetrahydro-4-hydroxy-2H-pyran-2-one;dalvastatin;RG 12561;RG-12561
• Reaxy-Rn: 14477827
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14477827&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Terpene lactones

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Terpene lactones
• Alternative Parents: Sesquiterpenoids Toluenes Fluorobenzenes Delta valerolactones Oxanes Aryl fluorides Secondary alcohols Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Terpene lactone - Cyclofarsesane sesquiterpenoid - Megastigmane sesquiterpenoid - Sesquiterpenoid - Ionone derivative - Delta valerolactone - Fluorobenzene - Toluene - Halobenzene - Delta_valerolactone - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Oxane - Carboxylic acid ester - Secondary alcohol - Lactone - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organofluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Cibles associées (humaines)

HMGCR Tclin 3-hydroxy-3-methylglutaryl-coenzyme A reductase (1 Activities)

Discover Target: HMGCR

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Propriétés chimiques et physiques

• Poids moléculaire: 386.500 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 386.226 Da
• Monoisotopic Mass: 386.226 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 661.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Foire aux questions

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 132100-55-1. InChIKey VDSBXXDKCUBMQC-HNGSOEQISA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.