Pseudoginsenoside Rt1 , CAS No.98474-74-9

CAS: 98474-74-9 Cat. No.: P998318 PubChem CID: 21633069

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

Canonical Smiles

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(CO7)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C

IUPAC Name

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

InChIKey

YTPBUIWNJRGZFW-HONMPOSFSA-N

INCHI

1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-34(56)30(52)29(51)24(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-36(32(54)31(53)35(63-40)37(57)58)64-38-33(55)28(50)23(49)20-60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31-,32-,33+,34+,35-,36+,38-,39-,40+,44-,45+,46+,47-/m0/s1

Isomeric SMILES

C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O

PubChem CID

21633069

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 O-glucuronides Disaccharides O-glycosyl compounds Beta hydroxy acids and derivatives Pyrans Oxanes Dicarboxylic acids and derivatives Secondary alcohols Carboxylic acid esters Acetals Polyols Carboxylic acids Oxacyclic compounds Carbonyl compounds Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Triterpene saponin - Triterpenoid - 1-o-glucuronide - O-glucuronide - Glucuronic acid or derivatives - Disaccharide - Glycosyl compound - O-glycosyl compound - Beta-hydroxy acid - Dicarboxylic acid or derivatives - Hydroxy acid - Pyran - Oxane - Carboxylic acid ester - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Carboxylic acid - Acetal - Carboxylic acid derivative - Polyol - Primary alcohol - Alcohol - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - 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: 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

Chemical and Physical Properties

• Molecular Weight: 927.100 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 9
• Exact Mass: 926.488 Da
• Monoisotopic Mass: 926.488 Da
• Topological Polar Surface Area: 292.000 Ų
• Heavy Atom Count: 65
• Formal Charge: 0
• Complexity: 1830.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 22
• 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

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

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

The CAS Number is 98474-74-9. InChIKey YTPBUIWNJRGZFW-HONMPOSFSA-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.