Walsuronoid B , CAS No.942582-15-2

CAS: 942582-15-2 Cat. No.: W966033 PubChem CID: 16724460

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC1(C(=O)C=CC2(C1=C(C(=O)C3(C2C(CC4=C(CC(C43C)O)C5=COC=C5)O)C)O)C)C
• IUPAC Name: (8R,9R,10R,11S,14R,15R)-17-(furan-3-yl)-6,11,15-trihydroxy-4,4,8,10,14-pentamethyl-11,12,15,16-tetrahydro-9H-cyclopenta[a]phenanthrene-3,7-dione
• InChIKey: XXFWAJSCCSMNPP-FTGJQZKBSA-N
• INCHI: 1S/C26H30O6/c1-23(2)17(28)6-8-24(3)20-16(27)11-15-14(13-7-9-32-12-13)10-18(29)25(15,4)26(20,5)22(31)19(30)21(23)24/h6-9,12,16,18,20,27,29-30H,10-11H2,1-5H3/t16-,18+,20+,24+,25-,26-/m0/s1
• Isomeric SMILES: C[C@]12C=CC(=O)C(C1=C(C(=O)[C@@]3([C@@H]2[C@H](CC4=C(C[C@H]([C@]43C)O)C5=COC=C5)O)C)O)(C)C
• PubChem CID: 16724460
• MeSH Entry Terms: walsuronoid B

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass 17-furanylsteroids and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: 17-furanylsteroids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 17-furanylsteroids and derivatives
• Alternative Parents: 11-beta-hydroxysteroids 14-alpha-methylsteroids 3-oxo delta-1-steroids 6-hydroxysteroids 7-oxosteroids Delta-1-steroids Cyclohexenones Heteroaromatic compounds Furans Secondary alcohols Cyclic alcohols and derivatives Polyols Oxacyclic compounds Enols Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 17-furanylsteroid skeleton - 3-oxo-delta-1-steroid - 3-oxosteroid - 14-alpha-methylsteroid - 6-hydroxysteroid - 15-hydroxysteroid - Hydroxysteroid - Oxosteroid - 11-beta-hydroxysteroid - 7-oxosteroid - 11-hydroxysteroid - Delta-1-steroid - Cyclohexenone - Cyclic alcohol - Furan - Heteroaromatic compound - Cyclic ketone - Secondary alcohol - Ketone - Organoheterocyclic compound - Enol - Polyol - Oxacycle - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Alcohol - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 17-furanylsteroids and derivatives. These are steroidal compounds having a furanyl group linked to the steroid backbone at the C17 position.
• 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: 438.500 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 438.204 Da
• Monoisotopic Mass: 438.204 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 1020.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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