16alpha-Hydroxydehydrotrametenolic acid - ≥98% , CAS No.176390-66-2

CAS: 176390-66-2 Cat. No.: A1014025 Molecular Weight: 470.700

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C(=O)O)C
• IUPAC Name: (2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
• InChIKey: XSLKAKROJKMHIT-WIUKAADNSA-N
• INCHI: 1S/C30H46O4/c1-18(2)9-8-10-19(26(33)34)25-22(31)17-30(7)21-11-12-23-27(3,4)24(32)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,11,13,19,22-25,31-32H,8,10,12,14-17H2,1-7H3,(H,33,34)/t19-,22-,23+,24+,25+,28-,29-,30+/m1/s1
• Molecular Weight: 470.700

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: Cholesterols and derivatives Dihydroxy bile acids, alcohols and derivatives Steroid acids 14-alpha-methylsteroids 16-alpha-hydroxysteroids 3-beta-hydroxysteroids 3-hydroxy delta-7-steroids Delta-7-steroids Medium-chain fatty acids Hydroxy fatty acids Unsaturated fatty acids Secondary alcohols Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Organic oxides Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - Cholesterol-skeleton - Cholestane-skeleton - Dihydroxy bile acid, alcohol, or derivatives - Hydroxy bile acid, alcohol, or derivatives - Bile acid, alcohol, or derivatives - Steroid acid - 3-hydroxy-delta-7-steroid - 3-hydroxysteroid - 14-alpha-methylsteroid - Hydroxysteroid - 16-alpha-hydroxysteroid - 16-hydroxysteroid - 3-beta-hydroxysteroid - Steroid - Delta-7-steroid - Medium-chain fatty acid - Hydroxy fatty acid - Fatty acid - Fatty acyl - Unsaturated fatty acid - Cyclic alcohol - Secondary alcohol - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Alcohol - Organooxygen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Aliphatic homopolycyclic 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: 470.700 g/mol
• XLogP3: 5.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 470.34 Da
• Monoisotopic Mass: 470.34 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 937.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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