Neritaloside , CAS No.465-13-4

CAS: 465-13-4 Cat. No.: N979782 PubChem CID: 44566654

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)O)OC)O
• IUPAC Name: [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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-16-yl] acetate
• InChIKey: UZQOZJNEDXAJEZ-VZJXLKLWSA-N
• INCHI: 1S/C32H48O10/c1-16-26(35)28(38-5)27(36)29(40-16)42-20-8-10-30(3)19(13-20)6-7-22-21(30)9-11-31(4)25(18-12-24(34)39-15-18)23(41-17(2)33)14-32(22,31)37/h12,16,19-23,25-29,35-37H,6-11,13-15H2,1-5H3/t16-,19-,20+,21+,22-,23+,25+,26+,27-,28+,29+,30+,31-,32+/m1/s1
• Isomeric 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(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)O)OC)O
• Alternate CAS: 465-13-4
• PubChem CID: 44566654
• MeSH Entry Terms: neritaloside

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class 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
• Class: Steroids and steroid derivatives
• Subclass: Steroid lactones
• Intermediate Tree Nodes: Cardenolides and derivatives
• Direct Parent: Cardenolide glycosides and derivatives
• Alternative Parents: Steroidal glycosides Steroid esters 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 - Steroid ester - 14-hydroxysteroid - Hydroxysteroid - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - 2-furanone - Dicarboxylic acid or derivatives - Monosaccharide - Oxane - Tertiary alcohol - Cyclic alcohol - Dihydrofuran - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Secondary alcohol - Carboxylic acid ester - Lactone - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Organoheterocyclic compound - Acetal - Ether - Organic oxygen compound - Alcohol - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Aliphatic heteropolycyclic compound
• Description: 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: 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

Chemical and Physical Properties

• Molecular Weight: 592.700 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 592.325 Da
• Monoisotopic Mass: 592.325 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 1110.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 14
• 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