Phytolaccoside B - ≥98% , CAS No.60820-94-2

CAS: 60820-94-2 Cat. No.: P1026690 Molecular Weight: 664.800

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC
• IUPAC Name: (2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• InChIKey: SFZVDNKTWPZIJG-ACNZYQHGSA-N
• INCHI: 1S/C36H56O11/c1-31(30(44)45-6)11-13-36(29(42)43)14-12-34(4)19(20(36)15-31)7-8-24-32(2)16-21(38)27(47-28-26(41)25(40)22(39)17-46-28)33(3,18-37)23(32)9-10-35(24,34)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43)/t20-,21-,22+,23+,24+,25-,26+,27-,28-,31-,32-,33-,34+,35+,36-/m0/s1
• Molecular Weight: 664.800

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: 12-alpha-hydroxysteroids O-glycosyl compounds Dicarboxylic acids and derivatives Monosaccharides Oxanes Methyl esters Secondary alcohols Cyclic alcohols and derivatives Acetals Carboxylic acids Oxacyclic compounds Polyols Organic oxides Primary alcohols Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Triterpenoid - 12-hydroxysteroid - Hydroxysteroid - 12-alpha-hydroxysteroid - Steroid - Glycosyl compound - O-glycosyl compound - Dicarboxylic acid or derivatives - Monosaccharide - Oxane - Cyclic alcohol - Methyl ester - Secondary alcohol - Carboxylic acid ester - Organoheterocyclic compound - Oxacycle - Acetal - Carboxylic acid - Carboxylic acid derivative - Polyol - Organooxygen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Primary alcohol - 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: Triterpenoids (C30)

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: 664.800 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 6
• Exact Mass: 664.382 Da
• Monoisotopic Mass: 664.382 Da
• Topological Polar Surface Area: 183.000 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 1300.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 15
• 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