Stephavanine - ≥95% , CAS No.33116-33-5

CAS: 33116-33-5 Cat. No.: S955434 PubChem CID: 421509

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)C(=O)OC2CC34CCNC35CC(C6=CC7=C(C=C46)OCO7)OC5(C2O)OC)O
• IUPAC Name: (15-hydroxy-14-methoxy-5,7,21-trioxa-20-azahexacyclo[11.4.3.111,14.01,13.02,10.04,8]henicosa-2,4(8),9-trien-16-yl) 4-hydroxy-3-methoxybenzoate
• InChIKey: BTDVYOKUHWMJJD-UHFFFAOYSA-N
• INCHI: 1S/C26H27NO9/c1-31-17-7-13(3-4-16(17)28)23(30)35-21-10-24-5-6-27-25(24)11-20(36-26(25,32-2)22(21)29)14-8-18-19(9-15(14)24)34-12-33-18/h3-4,7-9,20-22,27-29H,5-6,10-12H2,1-2H3
• Isomeric SMILES: COC1=C(C=CC(=C1)C(=O)OC2CC34CCNC35CC(C6=CC7=C(C=C46)OCO7)OC5(C2O)OC)O
• Alternate CAS: 33116-33-5
• PubChem CID: 421509
• NSC Number: 135026

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Hasubanan alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Hasubanan alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Hasubanan alkaloids
• Alternative Parents: Phenanthrenes and derivatives M-methoxybenzoic acids and derivatives p-Hydroxybenzoic acid alkyl esters Tetralins Methoxyphenols Benzodioxoles Indolines Phenoxy compounds Anisoles Methoxybenzenes Benzoyl derivatives Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Ketals Aralkylamines Pyrrolidines Tetrahydrofurans Amino acids and derivatives Secondary alcohols Cyclic alcohols and derivatives Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Dialkylamines Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hasubanan skeleton - Phenanthrene - M-methoxybenzoic acid or derivatives - P-hydroxybenzoic acid alkyl ester - P-hydroxybenzoic acid ester - Methoxyphenol - Tetralin - Benzoate ester - Dihydroindole - Indole or derivatives - Benzodioxole - Benzoic acid or derivatives - Phenoxy compound - Anisole - Phenol ether - Benzoyl - Methoxybenzene - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Ketal - Aralkylamine - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Tetrahydrofuran - Pyrrolidine - Cyclic alcohol - Carboxylic acid ester - Secondary alcohol - Amino acid or derivatives - Acetal - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Secondary amine - Secondary aliphatic amine - Ether - Monocarboxylic acid or derivatives - Alcohol - Organic nitrogen compound - Amine - Organic oxygen compound - Organopnictogen compound - Organooxygen compound - Organic oxide - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hasubanan alkaloids. These are alkaloids with a structure based on the hasubanan skeleton, a tetracyclic propellane.
• 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: 497.500 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 497.169 Da
• Monoisotopic Mass: 497.169 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 905.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 6
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1