BAR 501 impurity , CAS No.1632118-70-7

CAS: 1632118-70-7 Cat. No.: B1295178 PubChem CID: 101886306

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CCC1C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCCO)C)C)O
• IUPAC Name: (3R,5S,6S,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
• InChIKey: DQBAHTQWQZRMFH-GRVUFFLBSA-N
• INCHI: 1S/C26H46O3/c1-5-18-22-15-17(28)10-12-26(22,4)21-11-13-25(3)19(16(2)7-6-14-27)8-9-20(25)23(21)24(18)29/h16-24,27-29H,5-15H2,1-4H3/t16-,17-,18+,19-,20+,21+,22+,23+,24-,25-,26-/m1/s1
• Isomeric SMILES: CC[C@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCCO)C)C)O
• Alternate CAS: 1632118-70-7
• PubChem CID: 101886306

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Bile acids, alcohols and derivatives
        • Level5 Hydroxy bile acids, alcohols and derivatives
          • Level6 Trihydroxy bile acids, alcohols and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Bile acids, alcohols and derivatives
• Intermediate Tree Nodes: Hydroxy bile acids, alcohols and derivatives
• Direct Parent: Trihydroxy bile acids, alcohols and derivatives
• Alternative Parents: 7-hydroxysteroids 3-alpha-hydroxysteroids Secondary alcohols Cyclic alcohols and derivatives Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Trihydroxy bile acid, alcohol, or derivatives - 24-hydroxysteroid - 7-hydroxysteroid - 3-alpha-hydroxysteroid - Hydroxysteroid - 3-hydroxysteroid - Cyclic alcohol - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups.
• 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: 406.600 g/mol
• XLogP3: 5.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 406.345 Da
• Monoisotopic Mass: 406.345 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 578.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 11
• 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