Anhydro simvastatin - Moligand™,≥95% , CAS No.210980-68-0

CAS: 210980-68-0 Cat. No.: A1333129 Molecular Weight: 400.55 EC Number: 641-863-9 PubChem CID: 58855087

GRADE & PURITY Moligand™, ≥95%

Synonyms

Dehydro simvastatin | (1S,3R,7S,8S,8aR)-3,7-Dimethyl-8-[2-[(2R)-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate | 2,3-Anhydro Simvastatin | Dehydrosimvastatin | Anhydrosimvastatin

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Dehydro simvastatin | (1S, 3R, 7S, 8S, 8aR)-3, 7-Dimethyl-8-[2-[(2R)-6-oxo-3, 6-dihydro-2H-pyran-2-yl]ethyl]-1, 2, 3, 7, 8, 8a-hexahydronaphthalen-1-yl 2, 2-dimethylbutanoate | 2, 3-Anhydro Simvastatin | Dehydrosimvastatin | Anhydrosimvastatin

Specifications & Purity

Moligand™, ≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC=CC(=O)O3)C
• IUPAC Name: [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
• InChIKey: BIYWBTKPNWCYHM-RLSQPJRHSA-N
• INCHI: 1S/C25H36O4/c1-6-25(4,5)24(27)29-21-15-16(2)14-18-11-10-17(3)20(23(18)21)13-12-19-8-7-9-22(26)28-19/h7,9-11,14,16-17,19-21,23H,6,8,12-13,15H2,1-5H3/t16-,17-,19-,20-,21-,23-/m0/s1
• Isomeric SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3CC=CC(=O)O3)C
• PubChem CID: 58855087
• Molecular Weight: 400.55

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrans
      • Subclass Pyranones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrans
• Subclass: Pyranones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dihydropyranones
• Alternative Parents: Fatty acid esters Dicarboxylic acids and derivatives Enoate esters Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Dihydropyranone - Fatty acid ester - Dicarboxylic acid or derivatives - Fatty acyl - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dihydropyranones. These are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond.
• 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

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Molecular Weight: 400.500 g/mol
• XLogP3: 5.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 400.261 Da
• Monoisotopic Mass: 400.261 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 714.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1