Bacopaside I - ≥98% , CAS No.382148-47-2

CAS: 382148-47-2 Cat. No.: B664204 PubChem CID: 21599442

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=CC1COC23CC4(CO2)C(C3C1(C)O)CCC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)COS(=O)(=O)O)O)O)O)OC9C(C(C(O9)CO)O)O)C)C)C
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,17R,20R)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
• InChIKey: SKFWOYHZBNAJGA-YAOMZRCFSA-N
• INCHI: 1S/C46H74O20S/c1-21(2)14-22-16-59-46-19-45(20-60-46)23(37(46)44(22,7)54)8-9-28-42(5)12-11-29(41(3,4)27(42)10-13-43(28,45)6)64-40-36(66-38-33(52)30(49)25(15-47)62-38)35(24(48)17-58-40)65-39-34(53)32(51)31(50)26(63-39)18-61-67(55,56)57/h14,22-40,47-54H,8-13,15-20H2,1-7H3,(H,55,56,57)/t22-,23-,24+,25+,26-,27+,28-,29+,30+,31-,32+,33-,34-,35+,36-,37+,38+,39+,40+,42+,43-,44+,45+,46-/m1/s1
• Isomeric SMILES: CC(=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@@H]([C@H]3[C@@]1(C)O)CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)COS(=O)(=O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](O9)CO)O)O)C)C)C
• Alternate CAS: 382148-47-2
• PubChem CID: 21599442
• MeSH Entry Terms: 3-O-alpha-L-arabinofuranosyl-(1-2)-(6-O-sulphonyl-beta-D-glucopyranosyl-(1-3))-alpha-L-arabinopyranosyl pseudo-jujubogenin;bacopaside I

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: Steroids and steroid derivatives Disaccharide sulfates Naphthopyrans O-glycosyl compounds Naphthalenes Ketals Alkyl sulfates Sulfuric acid monoesters Pyrans Oxanes Tetrahydrofurans Tertiary alcohols Secondary alcohols Oxacyclic compounds Polyols Organic oxides Hydrocarbon derivatives Primary alcohols
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Triterpenoid - Steroid - Disaccharide sulfate - Naphthopyran - Disaccharide - Glycosyl compound - O-glycosyl compound - Naphthalene - Ketal - Sulfuric acid ester - Alkyl sulfate - Oxane - Pyran - Sulfuric acid monoester - Sulfate-ester - Organic sulfuric acid or derivatives - Tertiary alcohol - Tetrahydrofuran - Secondary alcohol - Acetal - Polyol - Oxacycle - Organoheterocyclic compound - Primary alcohol - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Alcohol - Organic oxide - 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: 979.100 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 20
• Rotatable Bond Count: 11
• Exact Mass: 978.449 Da
• Monoisotopic Mass: 978.449 Da
• Topological Polar Surface Area: 308.000 Ų
• Heavy Atom Count: 67
• Formal Charge: 0
• Complexity: 1970.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 24
• 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