Cinobufotalin - Moligand™,≥98% , CAS No.1108-68-5

CAS: 1108-68-5 Cat. No.: B768858 Formule: C₂₆H₃₄O₇ Poids moléculaire: 458.54 Numéro CE: 634-568-1 PubChem CID: 259776

GRADE & PURITY Moligand™, ≥98%

Synonyms

(1R,2R,2aR,3aS,3bR,5aS,7S,9aR,9bS,11aR)-5a,7-Dihydroxy-9a,11a-dimethyl-1-(2-oxo-2H-pyran-5-yl)hexadecahydronaphtho[1',2':6,7]indeno[1,7a-b]oxiren-2-yl acetate | Cinobufotalin

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonymes

(1R,2R,2aR,3aS,3bR,5aS,7S,9aR,9bS,11aR)-5a,7-Dihydroxy-9a,11a-dimethyl-1-(2-oxo-2H-pyran-5-yl)hexadecahydronaphtho[1',2':6,7]indeno[1,7a-b]oxiren-2-yl acetate | Cinobufotalin

Spécifications et pureté

Moligand™,≥98%

Conditions de stockage de stockage

Store at 2-8°C,Argon charged

Expédié en

Wet ice

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

Grade

Moligand™

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: CC(=O)OC1C(C2(CCC3C(C24C1O4)CCC5(C3(CCC(C5)O)C)O)C)C6=COC(=O)C=C6
• IUPAC Name: [(1R,2S,4R,5R,6R,7R,10S,11R,14S,16S)-14,16-dihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
• InChIKey: KBKUJJFDSHBPPA-ZNCGZLKOSA-N
• INCHI: 1S/C26H34O7/c1-14(27)32-21-20(15-4-5-19(29)31-13-15)24(3)10-7-17-18(26(24)22(21)33-26)8-11-25(30)12-16(28)6-9-23(17,25)2/h4-5,13,16-18,20-22,28,30H,6-12H2,1-3H3/t16-,17-,18+,20-,21+,22+,23+,24+,25-,26+/m0/s1
• Isomères SMILES: CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@@]24[C@@H]1O4)CC[C@]5([C@@]3(CC[C@@H](C5)O)C)O)C)C6=COC(=O)C=C6
• WGK Allemagne: 3
• RTECS: EI2991000
• PubChem CID: 259776
• Poids moléculaire: 458.54

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Steroids and steroid derivatives
• Subclass: Steroid lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Bufanolides and derivatives
• Alternative Parents: Steroid esters Naphthopyrans Naphthalenes Pyranones and derivatives Oxanes Tertiary alcohols Heteroaromatic compounds Secondary alcohols Lactones Cyclic alcohols and derivatives Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Epoxides Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Bufanolide-skeleton - Steroid ester - Naphthopyran - Naphthalene - Pyranone - Oxane - Pyran - Cyclic alcohol - Heteroaromatic compound - Tertiary alcohol - Secondary alcohol - Carboxylic acid ester - Lactone - Organoheterocyclic compound - Carboxylic acid derivative - Oxacycle - Dialkyl ether - Oxirane - Ether - Monocarboxylic acid or derivatives - Carbonyl group - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Alcohol - 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

Propriétés chimiques et physiques

• Poids moléculaire: 458.500 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 458.23 Da
• Monoisotopic Mass: 458.23 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 972.000
• 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