Platyconic acid A , CAS No.68051-23-0

CAS: 68051-23-0 Cat. No.: P932273 PubChem CID: 70698300

Storage

Room temperature

Spezifikationen

Storage

Room temperature

Namen und Kennungen

Kanonisches Lächeln

CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(CO)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)OC9C(C(C(CO9)O)OC1C(C(CO1)(CO)O)O)O

IUPAC Name

(2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

InChIKey

MMBAMPXMNQQFQO-JQIGHYGPSA-N

INCHI

1S/C57H90O29/c1-22-39(82-44-38(71)40(27(63)18-77-44)83-48-42(72)55(76,19-59)21-79-48)35(68)37(70)45(80-22)84-41-32(65)26(62)17-78-47(41)86-50(75)56-12-11-51(2,3)13-24(56)23-7-8-29-52(4)14-25(61)43(85-46-36(69)34(67)33(66)28(16-58)81-46)57(20-60,49(73)74)30(52)9-10-53(29,5)54(23,6)15-31(56)64/h7,22,24-48,58-72,76H,8-21H2,1-6H3,(H,73,74)/t22-,24-,25-,26-,27+,28+,29+,30+,31+,32-,33+,34-,35-,36+,37+,38+,39-,40-,41+,42-,43-,44-,45-,46-,47-,48-,52+,53+,54+,55+,56+,57+/m0/s1

Isomere SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@]7(CO)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O

PubChem CID

70698300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Klasse Prenol lipids
      • Subclass Terpene glycosides
        • Ebene5 Triterpene glycosides
          • Ebene6 Triterpene saponins

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Prenol lipids
• Subclass: Terpene glycosides
• Intermediate Tree Nodes: Triterpene glycosides
• Direct Parent: Triterpene saponins
• Alternative Parents: Triterpenoids Oligosaccharides Steroid acids 12-alpha-hydroxysteroids Fatty acyl glycosides O-glycosyl compounds Beta hydroxy acids and derivatives Oxanes Dicarboxylic acids and derivatives Tetrahydrofurans Tertiary alcohols Secondary alcohols Carboxylic acid esters Cyclic alcohols and derivatives Acetals Polyols Oxacyclic compounds Carboxylic acids Primary alcohols Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Triterpene saponin - Triterpenoid - Oligosaccharide - Steroid acid - 12-hydroxysteroid - 15-hydroxysteroid - Hydroxysteroid - 12-alpha-hydroxysteroid - Steroid - Fatty acyl glycoside - Glycosyl compound - O-glycosyl compound - Beta-hydroxy acid - Dicarboxylic acid or derivatives - Hydroxy acid - Fatty acyl - Oxane - Tertiary alcohol - Tetrahydrofuran - Cyclic alcohol - Secondary alcohol - Carboxylic acid ester - Polyol - Carboxylic acid derivative - Organoheterocyclic compound - Carboxylic acid - Acetal - Oxacycle - Organic oxygen compound - Organooxygen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Alcohol - Primary alcohol - Aliphatic heteropolycyclic compound
• Beschreibung: 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: triterpenoid saponin

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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 1239.300 g/mol
• XLogP3: -3.800
• Hydrogen Bond Donor Count: 17
• Hydrogen Bond Acceptor Count: 29
• Rotatable Bond Count: 15
• Exact Mass: 1238.56 Da
• Monoisotopic Mass: 1238.56 Da
• Topological Polar Surface Area: 470.000 Ų
• Heavy Atom Count: 86
• Formal Charge: 0
• Complexity: 2470.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 32
• 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

Häufig gestellte Fragen

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 68051-23-0. InChIKey MMBAMPXMNQQFQO-JQIGHYGPSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.