3-Epidehydropachymic Acid , CAS No.168293-15-0

CAS: 168293-15-0 Cat. No.: E981874 PubChem CID: 15226716

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)C(=C)CCC(C1C(CC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)O)C(=O)O
• IUPAC Name: (2R)-2-[(3R,5R,10S,13R,14R,16R,17R)-3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
• InChIKey: RWIALJIVPUCERT-ROLXBSRMSA-N
• INCHI: 1S/C33H50O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(35)18-33(9)24-12-13-26-30(5,6)27(38-21(4)34)15-16-31(26,7)23(24)14-17-32(28,33)8/h12,14,19,22,25-28,35H,3,10-11,13,15-18H2,1-2,4-9H3,(H,36,37)/t22-,25-,26+,27-,28+,31-,32-,33+/m1/s1
• Isomeric SMILES: CC(C)C(=C)CC[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)OC(=O)C)C)C)C)O)C(=O)O
• Alternate CAS: 168293-15-0
• PubChem CID: 15226716

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: Ergostane steroids Monohydroxy bile acids, alcohols and derivatives Steroid esters Steroid acids 14-alpha-methylsteroids 16-alpha-hydroxysteroids Delta-7-steroids Medium-chain fatty acids Hydroxy fatty acids Unsaturated fatty acids Dicarboxylic acids and derivatives Secondary alcohols Cyclic alcohols and derivatives Carboxylic acid esters Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - Ergostane-skeleton - Hydroxy bile acid, alcohol, or derivatives - Monohydroxy bile acid, alcohol, or derivatives - Cholane-skeleton - Bile acid, alcohol, or derivatives - Steroid ester - Steroid acid - 16-hydroxysteroid - 16-alpha-hydroxysteroid - 14-alpha-methylsteroid - Hydroxysteroid - Steroid - Delta-7-steroid - Medium-chain fatty acid - Hydroxy fatty acid - Fatty acyl - Unsaturated fatty acid - Fatty acid - Dicarboxylic acid or derivatives - Cyclic alcohol - Carboxylic acid ester - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Alcohol - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organic oxide - 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: 526.700 g/mol
• XLogP3: 6.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 526.366 Da
• Monoisotopic Mass: 526.366 Da
• Topological Polar Surface Area: 83.800 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 1070.000
• 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