Lasiocarpine , CAS No.303-34-4

CAS: 303-34-4 Cat. No.: L1322935 Molecular Weight: 411.49 EC Number: 805-215-0 PubChem CID: 5281735

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: CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O
• IUPAC Name: [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate
• InChIKey: QHOZSLCIKHUPSU-LPLKQDONSA-N
• INCHI: 1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16-,17+,21-/m0/s1
• Isomeric SMILES: C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC)(C(C)(C)O)O
• PubChem CID: 5281735
• UN Number: 1544
• Packing Group: I
• Molecular Weight: 411.49

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Not available
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkaloids and derivatives
• Alternative Parents: Pyrrolizines Fatty acid esters N-alkylpyrrolidines Dicarboxylic acids and derivatives Tertiary alcohols Pyrrolines Enoate esters Trialkylamines Amino acids and derivatives 1,2-diols Dialkyl ethers Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Alkaloid or derivatives - Pyrrolizine - Fatty acid ester - Dicarboxylic acid or derivatives - N-alkylpyrrolidine - Fatty acyl - Pyrrolidine - Pyrroline - Tertiary alcohol - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - 1,2-diol - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Dialkyl ether - Ether - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Amine - Alcohol - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.
• 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

• Molecular Weight: 411.500 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 10
• Exact Mass: 411.226 Da
• Monoisotopic Mass: 411.226 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 699.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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