Senecivernine , CAS No.72755-25-0

CAS: 72755-25-0 Cat. No.: S1313866 EC Number: 805-250-1 PubChem CID: 442764

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.

Names and Identifiers

• Canonical Smiles: CC1C(C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C1=C)(C)O)C
• IUPAC Name: (1R,5R,6R,7R,17R)-7-hydroxy-5,6,7-trimethyl-4-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
• InChIKey: FLUOSFVUPTUYEX-QHOAOGIMSA-N
• INCHI: 1S/C18H25NO5/c1-10-11(2)16(20)24-14-6-8-19-7-5-13(15(14)19)9-23-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3/t10-,12+,14+,15+,18+/m0/s1
• Isomeric SMILES: C[C@@H]1[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1=C)(C)O)C
• Alternate CAS: 72755-25-0
• PubChem CID: 442764

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: Alkaloids and derivatives Pyrrolizines Dicarboxylic acids and derivatives N-alkylpyrrolidines Enoate esters Pyrrolines Tertiary alcohols Amino acids and derivatives Lactones Trialkylamines Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Senecionan-skeleton - Macrolide - Alkaloid or derivatives - Pyrrolizine - Dicarboxylic acid or derivatives - N-alkylpyrrolidine - Pyrrolidine - Pyrroline - Tertiary alcohol - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Amino acid or derivatives - Carboxylic acid ester - Lactone - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Oxacycle - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Amine - Alcohol - Aliphatic heteropolycyclic 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: Pyrrolizidine alkaloids

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: 335.400 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 335.173 Da
• Monoisotopic Mass: 335.173 Da
• Topological Polar Surface Area: 76.100 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 613.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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