Vindorosine - ≥98% , CAS No.5231-60-7

CAS: 5231-60-7 Cat. No.: V991870 PubChem CID: 11618751

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCC12C=CCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=CC=CC=C45)C
• IUPAC Name: methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
• InChIKey: SASWULSUPROHRT-MCIGMTSASA-N
• INCHI: 1S/C24H30N2O5/c1-5-22-11-8-13-26-14-12-23(18(22)26)16-9-6-7-10-17(16)25(3)19(23)24(29,21(28)30-4)20(22)31-15(2)27/h6-11,18-20,29H,5,12-14H2,1-4H3/t18-,19+,20+,22+,23+,24-/m0/s1
• Isomeric SMILES: CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2OC(=O)C)(C(=O)OC)O)N(C5=CC=CC=C45)C
• Alternate CAS: 5231-60-7
• PubChem CID: 11618751
• MeSH Entry Terms: ent-(+)-vindorosine;vindorosine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Plumeran-type alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Plumeran-type alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Plumeran-type alkaloids
• Alternative Parents: Carbazoles Dialkylarylamines Aralkylamines Benzenoids Dicarboxylic acids and derivatives N-alkylpyrrolidines Tertiary alcohols Methyl esters Trialkylamines Cyclic alcohols and derivatives Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organopnictogen compounds Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Plumeran-type alkaloid - Carbazole - Indole or derivatives - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aralkylamine - Dicarboxylic acid or derivatives - Benzenoid - N-alkylpyrrolidine - Cyclic alcohol - Pyrrolidine - Tertiary alcohol - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Carbonyl group - Organic nitrogen compound - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as plumeran-type alkaloids. These are alkaloids with a structure based on the plumeran skeleton. Plumeran is a pentacyclic compound that consists of a pyrrolidine ring shed to the quinoline moiety of pyrido[3,2-c]carbazole ring system.
• 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: 426.500 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 426.215 Da
• Monoisotopic Mass: 426.215 Da
• Topological Polar Surface Area: 79.300 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 816.000
• 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