Wilforlide A - analytical standard, ≥98% , CAS No.84104-71-2

CAS: 84104-71-2 Cat. No.: W117956 Formule: C₃₀H₄₆O₃ Poids moléculaire: 454.68 Numéro CE: 683-224-7 PubChem CID: 158477

GRADE & PURITY Analytical standard, ≥98%

Synonyms

3-Hydroxy-22,29-epoxyolean-12-en-29-one | W0011 | AKOS025311465 | s6428 | JW7QMP68BC | (-)-ABRUSLACTONE A | HY-N0476 | MFCD00272168 | (2S,5S,5aR,7aS,7bR,9aR,11S,13aR,13bR,15bS)-11-hydroxy-2,5a,7a,7b,10,10,13a-heptamethyl-1,5,5a,6,7,7a,7b,8,9,9a,10,11,12,1

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonymes

3-Hydroxy-22,29-epoxyolean-12-en-29-one | W0011 | AKOS025311465 | s6428 | JW7QMP68BC | (-)-ABRUSLACTONE A | HY-N0476 | MFCD00272168 | (2S,5S,5aR,7aS,7bR,9aR,11S,13aR,13bR,15bS)-11-hydroxy-2,5a,7a,7b,10,10,13a-heptamethyl-1,5,5a,6,7,7a,7b,8,9,9a,10,11,12,1

Spécifications et pureté

analytical standard, ≥98%

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Étalon d'analyse

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 528776380
• Sourires canoniques: CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)C
• IUPAC Name: (1S,2R,5S,6R,9R,11S,14R,15R,19S,21S)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one
• InChIKey: HHQJBWYXBWOFJY-YLXTXNMFSA-N
• INCHI: 1S/C30H46O3/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3)17-23(33-24(26)32)27(19,4)14-15-29(18,30)6/h8,19-23,31H,9-17H2,1-7H3/t19-,20-,21+,22-,23-,26-,27+,28-,29+,30+/m0/s1
• Isomères SMILES: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@]6(C[C@@H]5OC6=O)C)C)C)C)(C)C)O
• PubChem CID: 158477
• Poids moléculaire: 454.68

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Triterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Triterpenoids
• Alternative Parents: Oxepanes Gamma butyrolactones Tetrahydrofurans Secondary alcohols Cyclic alcohols and derivatives Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Triterpenoid - Caprolactone - Oxepane - Gamma butyrolactone - Cyclic alcohol - Tetrahydrofuran - Carboxylic acid ester - Lactone - Secondary alcohol - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Alcohol - Organic oxygen compound - Carbonyl group - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: 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

Cibles associées (humaines)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Rotation spécifique [α]: -33.4° (C=0.2,CHCl3)
• Point de fusion (°C): 318°C(lit.)
• Poids moléculaire: 454.700 g/mol
• XLogP3: 6.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 454.345 Da
• Monoisotopic Mass: 454.345 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 935.000
• 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