Hellebrigenol , CAS No.508-79-2

CAS: 508-79-2 Cat. No.: H1007636 PubChem CID: 10432170

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC12CCC3C(C1(CCC2C4=COC(=O)C=C4)O)CCC5(C3(CCC(C5)O)CO)O
• IUPAC Name: 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
• InChIKey: ABVKNZHLRVHZSO-XHCIOXAKSA-N
• INCHI: 1S/C24H34O6/c1-21-8-5-18-19(6-10-23(28)12-16(26)4-9-22(18,23)14-25)24(21,29)11-7-17(21)15-2-3-20(27)30-13-15/h2-3,13,16-19,25-26,28-29H,4-12,14H2,1H3/t16-,17+,18-,19+,21+,22-,23-,24-/m0/s1
• Isómeros SMILES: C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)CO)O
• CAS alternativo: 508-79-2
• PubChem CID: 10432170

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Steroids and steroid derivatives
• Subclass: Steroid lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Bufanolides and derivatives
• Alternative Parents: 3-beta-hydroxysteroids 14-hydroxysteroids Pyranones and derivatives Tertiary alcohols Heteroaromatic compounds Secondary alcohols Lactones Cyclic alcohols and derivatives Polyols Oxacyclic compounds Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Bufanolide-skeleton - 19-hydroxysteroid - 3-hydroxysteroid - 14-hydroxysteroid - 3-beta-hydroxysteroid - 5-hydroxysteroid - Hydroxysteroid - Pyranone - Pyran - Cyclic alcohol - Heteroaromatic compound - Tertiary alcohol - Secondary alcohol - Lactone - Oxacycle - Organoheterocyclic compound - Polyol - Alcohol - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Primary alcohol - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 418.500 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 418.236 Da
• Monoisotopic Mass: 418.236 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 806.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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