Astragaloside III - analytical standard, ≥98% , CAS No.84687-42-3

CAS: 84687-42-3 Cat. No.: A114056 Molecular Weight: 784.97 PubChem CID: 441905

GRADE & PURITY Analytical standard, ≥98%

Synonyms

DTXCID90282757 | (2S,3R,4S,5S,6R)-2-(((2S,3R,4S,5R)-2-(((2aR,3R,4S,5aS,5bS,7S,7aR,9S,11aR,12aS)-4,7-dihydroxy-3-((2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyltetrahydrofuran-2-yl)-2a,5a,8,8-tetramethylhexadecahydrocyclopenta[a]cyclopropa[e]phenanthren-9-yl)ox

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

DTXCID90282757 | (2S, 3R, 4S, 5S, 6R)-2-(((2S, 3R, 4S, 5R)-2-(((2aR, 3R, 4S, 5aS, 5bS, 7S, 7aR, 9S, 11aR, 12aS)-4, 7-dihydroxy-3-((2R, 5S)-5-(2-hydroxypropan-2-yl)-2-methyltetrahydrofuran-2-yl)-2a, 5a, 8, 8-tetramethylhexadecahydrocyclopenta[a]cyclopropa[e]phenanthren-9-yl)ox

Specifications & Purity

analytical standard, ≥98%

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Analytical standard

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)C
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• InChIKey: FVFSMBDVZVUETN-BQAOMNQWSA-N
• INCHI: 1S/C41H68O14/c1-35(2)24(53-34-30(26(46)21(45)17-51-34)54-33-29(49)28(48)27(47)22(16-42)52-33)9-11-41-18-40(41)13-12-37(5)32(39(7)10-8-25(55-39)36(3,4)50)20(44)15-38(37,6)23(40)14-19(43)31(35)41/h19-34,42-50H,8-18H2,1-7H3/t19-,20-,21+,22+,23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33-,34-,37+,38-,39+,40-,41+/m0/s1
• Isomeric SMILES: C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
• PubChem CID: 441905
• Molecular Weight: 784.97

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Steroidal glycosides
        • Level5 Steroidal saponins
          • Level6 Cucurbitacin glycosides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Steroidal glycosides
• Intermediate Tree Nodes: Steroidal saponins
• Direct Parent: Cucurbitacin glycosides
• Alternative Parents: Triterpene saponins Triterpenoids Cycloartanols and derivatives 16-beta-hydroxysteroids 6-hydroxysteroids Disaccharides O-glycosyl compounds Oxanes Tetrahydrofurans Tertiary alcohols Secondary alcohols Cyclic alcohols and derivatives Dialkyl ethers Polyols Acetals Oxacyclic compounds Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Cucurbitacin glycoside skeleton - Triterpene saponin - Triterpene glycoside - Cycloartanol-skeleton - 9b,19-cyclo-lanostane-skeleton - Cycloartane-skeleton - Triterpenoid - 16-hydroxysteroid - 16-beta-hydroxysteroid - Hydroxysteroid - 6-hydroxysteroid - Disaccharide - Glycosyl compound - O-glycosyl compound - Oxane - Tetrahydrofuran - Tertiary alcohol - Cyclic alcohol - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Acetal - Dialkyl ether - Polyol - Ether - Alcohol - Organic oxygen compound - Primary alcohol - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.
• External Descriptors: Protostanes

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: 785.000 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 7
• Exact Mass: 784.461 Da
• Monoisotopic Mass: 784.461 Da
• Topological Polar Surface Area: 228.000 Ų
• Heavy Atom Count: 55
• Formal Charge: 0
• Complexity: 1460.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 21
• 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