Chrysanthellin A , CAS No.73039-13-1

CAS: 73039-13-1 Cat. No.: C959685 Formula: C₅₈H₉₄O₂₅ Molecular Weight: 1191.35 PubChem CID: 156099

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1C(C(C(C(O1)OC2C(COC(C2O)OC3C(OC(C(C3O)O)OC4C(C(COC4OC(=O)C56CCC(CC5C7=CCC8C9(CCC(C(C9CCC8(C7(CC6O)C)C)(C)C)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C)O)O)C)O)O)O)O
• IUPAC Name: [3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• InChIKey: IBEZGTWSSFFKNB-UHFFFAOYSA-N
• INCHI: 1S/C58H94O25/c1-23-34(63)37(66)40(69)48(76-23)81-45-28(61)22-74-47(43(45)72)80-44-24(2)77-49(42(71)39(44)68)82-46-35(64)27(60)21-75-51(46)83-52(73)58-17-16-53(3,4)18-26(58)25-10-11-31-55(7)14-13-33(79-50-41(70)38(67)36(65)29(20-59)78-50)54(5,6)30(55)12-15-56(31,8)57(25,9)19-32(58)62/h10,23-24,26-51,59-72H,11-22H2,1-9H3
• Isomeric SMILES: CC1C(C(C(C(O1)OC2C(COC(C2O)OC3C(OC(C(C3O)O)OC4C(C(COC4OC(=O)C56CCC(CC5C7=CCC8C9(CCC(C(C9CCC8(C7(CC6O)C)C)(C)C)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C)O)O)C)O)O)O)O
• PubChem CID: 156099
• Molecular Weight: 1191.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Terpene glycosides
        • Level5 Triterpene glycosides
          • Level6 Triterpene saponins

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Terpene glycosides
• Intermediate Tree Nodes: Triterpene glycosides
• Direct Parent: Triterpene saponins
• Alternative Parents: Triterpenoids Oligosaccharides Fatty acyl glycosides O-glycosyl compounds Beta hydroxy acids and derivatives Oxanes Cyclic alcohols and derivatives Carboxylic acid esters Secondary alcohols Acetals Polyols Monocarboxylic acids and derivatives Oxacyclic compounds Organic oxides Hydrocarbon derivatives Primary alcohols Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Triterpene saponin - Triterpenoid - Oligosaccharide - Fatty acyl glycoside - Glycosyl compound - O-glycosyl compound - Beta-hydroxy acid - Fatty acyl - Hydroxy acid - Oxane - Cyclic alcohol - Carboxylic acid ester - Secondary alcohol - Acetal - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Carboxylic acid derivative - Oxacycle - Polyol - Primary alcohol - Alcohol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
• 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: 1191.300 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 14
• Hydrogen Bond Acceptor Count: 25
• Rotatable Bond Count: 12
• Exact Mass: 1190.61 Da
• Monoisotopic Mass: 1190.61 Da
• Topological Polar Surface Area: 393.000 Ų
• Heavy Atom Count: 83
• Formal Charge: 0
• Complexity: 2330.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 32
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1