Gypenoside XLVI - ≥98% , CAS No.94705-70-1

CAS: 94705-70-1 Cat. No.: G1013872 PubChem CID: 75090527

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CC(C(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C
• IUPAC Name: 2-[2-[[2,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• InChIKey: VENRSYBHHVDBDC-UHFFFAOYSA-N
• INCHI: 1S/C48H82O19/c1-21(2)10-9-13-48(8,67-42-38(61)35(58)32(55)26(19-50)63-42)22-11-14-47(7)30(22)23(52)16-29-45(5)17-24(53)40(44(3,4)28(45)12-15-46(29,47)6)66-43-39(36(59)33(56)27(20-51)64-43)65-41-37(60)34(57)31(54)25(18-49)62-41/h10,22-43,49-61H,9,11-20H2,1-8H3
• Isomeric SMILES: CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CC(C(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C
• PubChem CID: 75090527
• MeSH Entry Terms: gypenoside XLVI

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Triterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Triterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Triterpenoids
• Alternative Parents: Steroidal glycosides 12-hydroxysteroids Fatty acyl glycosides of mono- and disaccharides Alkyl glycosides O-glycosyl compounds Disaccharides Oxanes Secondary alcohols Cyclic alcohols and derivatives Polyols Oxacyclic compounds Acetals Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Triterpenoid - Steroidal glycoside - 12-hydroxysteroid - 2-hydroxysteroid - Hydroxysteroid - Steroid - Fatty acyl glycoside - Fatty acyl glycoside of mono- or disaccharide - Alkyl glycoside - O-glycosyl compound - Glycosyl compound - Disaccharide - Oxane - Fatty acyl - Cyclic alcohol - Secondary alcohol - Organoheterocyclic compound - Polyol - Oxacycle - Acetal - Primary alcohol - Alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
• 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: 963.200 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 13
• Hydrogen Bond Acceptor Count: 19
• Rotatable Bond Count: 13
• Exact Mass: 962.545 Da
• Monoisotopic Mass: 962.545 Da
• Topological Polar Surface Area: 318.000 Ų
• Heavy Atom Count: 67
• Formal Charge: 0
• Complexity: 1720.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 26
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1