Migrastatin , CAS No.314245-65-3

CAS: 314245-65-3 Cat. No.: M1024014 PubChem CID: 11016431

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

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.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC1C=C(C(OC(=O)C=CCCC=CC(C1O)OC)C(C)C(=O)CCCC2CC(=O)NC(=O)C2)C
• IUPAC Name: 4-[(5S)-5-[(2R,3Z,5R,6S,7S,8E,12E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohexyl]piperidine-2,6-dione
• InChIKey: OGYMUMAKGYYNHV-IJMHZYIBSA-N
• INCHI: 1S/C27H39NO7/c1-17-14-18(2)27(35-25(32)13-8-6-5-7-12-22(34-4)26(17)33)19(3)21(29)11-9-10-20-15-23(30)28-24(31)16-20/h7-8,12-14,17,19-20,22,26-27,33H,5-6,9-11,15-16H2,1-4H3,(H,28,30,31)/b12-7+,13-8+,18-14-/t17-,19-,22+,26+,27+/m1/s1
• Isomeric SMILES: C[C@@H]1/C=C(\[C@H](OC(=O)/C=C/CC/C=C/[C@@H]([C@H]1O)OC)[C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)/C
• Alternate CAS: 314245-65-3
• PubChem CID: 11016431
• MeSH Entry Terms: migrastatin

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Macrolides and analogues

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Macrolides and analogues
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Macrolides and analogues
• Alternative Parents: Piperidinediones Delta lactams Dicarboximides Enoate esters N-unsubstituted carboxylic acid imides Secondary alcohols Ketones Lactones Azacyclic compounds Oxacyclic compounds Dialkyl ethers Monocarboxylic acids and derivatives Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Macrolide - Piperidinedione - Delta-lactam - Piperidinone - Piperidine - Carboxylic acid imide - Dicarboximide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid imide, n-unsubstituted - Carboxylic acid ester - Ketone - Lactam - Lactone - Secondary alcohol - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carbonyl group - Organic oxide - Hydrocarbon derivative - Alcohol - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.
• External Descriptors: secondary alcohol - macrolide antibiotic - ether - piperidones

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

• Molecular Weight: 489.600 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 489.273 Da
• Monoisotopic Mass: 489.273 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 844.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 3
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 3
• Covalently-Bonded Unit Count: 1