2,7-Dihydrohomoerysotrine - ≥95% , CAS No.51095-85-3

CAS: 51095-85-3 Cat. No.: D1028877 PubChem CID: 296195

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1CC=C2CCN3C2(C1)C4=CC(=C(C=C4CCC3)OC)OC
• IUPAC Name: (1S,17S)-4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6,14-tetraene
• InChIKey: VFNBFPRWBICVGZ-JXFKEZNVSA-N
• INCHI: 1S/C20H27NO3/c1-22-16-7-6-15-8-10-21-9-4-5-14-11-18(23-2)19(24-3)12-17(14)20(15,21)13-16/h6,11-12,16H,4-5,7-10,13H2,1-3H3/t16-,20-/m0/s1
• Isomeric SMILES: CO[C@H]1CC=C2CCN3[C@]2(C1)C4=CC(=C(C=C4CCC3)OC)OC
• Alternate CAS: 51095-85-3
• PubChem CID: 296195
• NSC Number: 166069

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Erythrina alkaloids
      • Subclass Homoerythrinane alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Erythrina alkaloids
• Subclass: Homoerythrinane alkaloids
• Intermediate Tree Nodes: Not available
• Direct Parent: Homoerythrinane alkaloids
• Alternative Parents: Benzazepines Indoles and derivatives Anisoles Azepines Aralkylamines Alkyl aryl ethers N-alkylpyrrolidines Trialkylamines Dialkyl ethers Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Homoerythrinane skeleton - Benzazepine - Indole or derivatives - Anisole - Alkyl aryl ether - Azepine - Aralkylamine - Benzenoid - N-alkylpyrrolidine - Pyrrolidine - Tertiary amine - Tertiary aliphatic amine - Organoheterocyclic compound - Azacycle - Ether - Dialkyl ether - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as homoerythrinane alkaloids. These are erythrina alkaloids predominantly possessing a 6-5-7-6-membered indolobenzazepine skeleton or a derivative thereof.
• 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: 329.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 329.199 Da
• Monoisotopic Mass: 329.199 Da
• Topological Polar Surface Area: 30.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 493.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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