Prostephanaberrine - ≥97% , CAS No.105608-27-3

CAS: 105608-27-3 Cat. No.: P987954 PubChem CID: 184517

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN1CCC23C1(CC(C4=CC5=C(C=C42)OCO5)O)C(=O)C(=CC3)OC
• IUPAC Name: (1R,11S,13S)-11-hydroxy-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,15-tetraen-14-one
• InChIKey: AFTBFIOTWHPFTG-MJXNMMHHSA-N
• INCHI: 1S/C19H21NO5/c1-20-6-5-18-4-3-14(23-2)17(22)19(18,20)9-13(21)11-7-15-16(8-12(11)18)25-10-24-15/h3,7-8,13,21H,4-6,9-10H2,1-2H3/t13-,18+,19+/m0/s1
• Isomeric SMILES: CN1CC[C@@]23[C@@]1(C[C@@H](C4=CC5=C(C=C42)OCO5)O)C(=O)C(=CC3)OC
• Alternate CAS: 105608-27-3
• PubChem CID: 184517

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenanthrenes and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenanthrenes and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthrenes and derivatives
• Alternative Parents: Tetralins Indoles and derivatives Benzodioxoles Cyclohexenones Aralkylamines N-alkylpyrrolidines Trialkylamines Secondary alcohols Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenanthrene - Tetralin - Benzodioxole - Indole or derivatives - Cyclohexenone - Aralkylamine - N-alkylpyrrolidine - Pyrrolidine - Ketone - Secondary alcohol - Tertiary amine - Tertiary aliphatic amine - Acetal - Oxacycle - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Amine - Alcohol - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
• 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: 343.400 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 343.142 Da
• Monoisotopic Mass: 343.142 Da
• Topological Polar Surface Area: 68.200 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 635.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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