3-O-Acetylbufotalin , CAS No.4029-69-0

CAS: 4029-69-0 Cat. No.: O1452915 PubChem CID: 282304

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

3-O-Acetylbufotalin is a derivate of bufadienolide, with anti-cancer activity.

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CC(=O)OC1CCC2(C(C1)CCC3C2CCC4(C3(CC(C4C5=COC(=O)C=C5)OC(=O)C)O)C)C
• IUPAC Name: [16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
• InChIKey: NHHVQEFHQTULER-UHFFFAOYSA-N
• INCHI: 1S/C28H38O7/c1-16(29)34-20-9-11-26(3)19(13-20)6-7-22-21(26)10-12-27(4)25(18-5-8-24(31)33-15-18)23(35-17(2)30)14-28(22,27)32/h5,8,15,19-23,25,32H,6-7,9-14H2,1-4H3
• Isomeric SMILES: CC(=O)OC1CCC2(C(C1)CCC3C2CCC4(C3(CC(C4C5=COC(=O)C=C5)OC(=O)C)O)C)C
• Alternate CAS: 4029-69-0
• PubChem CID: 282304
• NSC Number: 135689

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Steroid lactones

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Steroid lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Bufanolides and derivatives
• Alternative Parents: Steroid esters 14-hydroxysteroids Pyranones and derivatives Dicarboxylic acids and derivatives Tertiary alcohols Heteroaromatic compounds Lactones Cyclic alcohols and derivatives Carboxylic acid esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Bufanolide-skeleton - Steroid ester - 14-hydroxysteroid - Hydroxysteroid - Pyranone - Dicarboxylic acid or derivatives - Pyran - Cyclic alcohol - Heteroaromatic compound - Tertiary alcohol - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Alcohol - Carbonyl group - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative.
• 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