25(R)-Hydroxyprotopanaxadiol , CAS No.83349-37-5

CAS: 83349-37-5 Cat. No.: R983864 PubChem CID: 158501

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1(C2CCC3(C(C2(CCC1O)C)CC(C4C3(CCC4C(C)(CCCC(C)(C)O)O)C)O)C)C
• IUPAC Name: (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
• InChIKey: VKYVIIIEJKSVBR-XHJPDDKBSA-N
• INCHI: 1S/C30H54O4/c1-25(2,33)13-9-14-30(8,34)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-34H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24-,27-,28+,29+,30+/m0/s1
• Isómeros SMILES: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@@](C)(CCCC(C)(C)O)O)C)O)C)(C)C)O
• CAS alternativo: 83349-37-5
• PubChem CID: 158501
• Términos de entrada MeSH: 25-hydroxyprotopanaxadiol;25-OH-PPD

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Prenol lipids
      • Subclass Triterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Triterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Triterpenoids
• Alternative Parents: 3-beta-hydroxysteroids 14-alpha-methylsteroids 12-hydroxysteroids Tertiary alcohols Secondary alcohols Cyclic alcohols and derivatives Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - 25-hydroxysteroid - 20-hydroxysteroid - 3-hydroxysteroid - 12-hydroxysteroid - 14-alpha-methylsteroid - Hydroxysteroid - 3-beta-hydroxysteroid - Steroid - Cyclic alcohol - Tertiary alcohol - Secondary alcohol - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Alcohol - Aliphatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
• 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: 478.700 g/mol
• XLogP3: 5.900
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 478.402 Da
• Monoisotopic Mass: 478.402 Da
• Topological Polar Surface Area: 80.900 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 778.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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