Cerberin , CAS No.25633-33-4

CAS: 25633-33-4 Cat. No.: C997355 Peso molecular: 576.72 PubChem CID: 10031063

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)OC(=O)C)OC)O
• IUPAC Name: [(2R,3S,4R,5S,6S)-5-hydroxy-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxan-3-yl] acetate
• InChIKey: UYQMTWMXBKEHJQ-IVHDSYOHSA-N
• INCHI: 1S/C32H48O9/c1-17-26(35)27(37-5)28(40-18(2)33)29(39-17)41-21-8-11-30(3)20(15-21)6-7-24-23(30)9-12-31(4)22(10-13-32(24,31)36)19-14-25(34)38-16-19/h14,17,20-24,26-29,35-36H,6-13,15-16H2,1-5H3/t17-,20+,21-,22+,23-,24+,26-,27+,28-,29-,30-,31+,32-/m0/s1
• Isómeros SMILES: C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)OC(=O)C)OC)O
• PubChem CID: 10031063
• Peso molecular: 576.72

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Steroids and steroid derivatives
      • Subclass Steroid lactones
        • Level5 Cardenolides and derivatives
          • Level6 Cardenolide glycosides and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Steroids and steroid derivatives
• Subclass: Steroid lactones
• Intermediate Tree Nodes: Cardenolides and derivatives
• Direct Parent: Cardenolide glycosides and derivatives
• Alternative Parents: Steroidal glycosides 14-hydroxysteroids Hexoses O-glycosyl compounds Oxanes Butenolides Dicarboxylic acids and derivatives Tertiary alcohols Enoate esters Secondary alcohols Lactones Cyclic alcohols and derivatives Oxacyclic compounds Acetals Dialkyl ethers Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Cardanolide-glycoside - Steroidal glycoside - 14-hydroxysteroid - Hydroxysteroid - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - 2-furanone - Dicarboxylic acid or derivatives - Monosaccharide - Oxane - Cyclic alcohol - Dihydrofuran - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Tertiary alcohol - Carboxylic acid ester - Lactone - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Ether - Dialkyl ether - Acetal - Carboxylic acid derivative - Alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organooxygen compound - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cardenolide glycosides and derivatives. These are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.
• External Descriptors: acetate ester - monosaccharide derivative - cardenolide glycoside

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: 576.700 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 576.33 Da
• Monoisotopic Mass: 576.33 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 1080.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 13
• 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