Tazettine - ≥95% , CAS No.507-79-9

CAS: 507-79-9 Cat. No.: T1012035 Molecular Weight: 331.400 EC Number: 884-582-9

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1C[C@@]2([C@]3([C@@H]1C[C@@H](C=C3)OC)C4=CC5=C(C=C4CO2)OCO5)O
• IUPAC Name: (1S,13S,16S,18S)-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-13-ol
• InChIKey: YLWAQARRNQVEHD-PBZHRCKQSA-N
• INCHI: 1S/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3/t12-,16+,17+,18-/m1/s1
• Molecular Weight: 331.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Amaryllidaceae alkaloids
      • Subclass Tazettine-type amaryllidaceae alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Amaryllidaceae alkaloids
• Subclass: Tazettine-type amaryllidaceae alkaloids
• Intermediate Tree Nodes: Not available
• Direct Parent: Tazettine-type amaryllidaceae alkaloids
• Alternative Parents: 2-benzopyrans Indoles and derivatives Benzodioxoles Aralkylamines N-alkylpyrrolidines Benzenoids Trialkylamines Hemiacetals Oxacyclic compounds Dialkyl ethers Azacyclic compounds Acetals Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tazettine alkaloid skeleton - Benzopyran - Isochromane - 2-benzopyran - Benzodioxole - Indole or derivatives - Aralkylamine - N-alkylpyrrolidine - Benzenoid - Pyrrolidine - Hemiacetal - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Acetal - Ether - Dialkyl ether - Azacycle - Organoheterocyclic compound - Amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tazettine-type amaryllidaceae alkaloids. These are amaryllidaceae alkaloids derived from the haemanthamine-type alkaloids, which are characterized as a linkage between C6 and C11 by an oxygen atom to form a [3,4-g]benzopyran framework.
• External Descriptors: indole alkaloid - indole alkaloid fundamental parent

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: 331.400 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 331.142 Da
• Monoisotopic Mass: 331.142 Da
• Topological Polar Surface Area: 60.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 556.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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