Dehydroeburicoic acid monoacetate , CAS No.77035-42-8

CAS: 77035-42-8 Cat. No.: D1295861 PubChem CID: 15250827

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC(C)C(=C)CCC(C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)C(=O)O
• IUPAC Name: (2R)-2-[(3S,5R,10S,13R,14R,17R)-3-acetyloxy-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: AYHCPTDPDUADTK-DLCVLMBDSA-N
• INCHI: 1S/C33H50O4/c1-20(2)21(3)10-11-23(29(35)36)24-14-18-33(9)26-12-13-27-30(5,6)28(37-22(4)34)16-17-31(27,7)25(26)15-19-32(24,33)8/h12,15,20,23-24,27-28H,3,10-11,13-14,16-19H2,1-2,4-9H3,(H,35,36)/t23-,24-,27+,28+,31-,32-,33+/m1/s1
• Isomeric SMILES: CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)C(=O)O
• PubChem CID: 15250827

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 Bile acids, alcohols and derivatives Steroid esters Steroid acids 14-alpha-methylsteroids Delta-7-steroids Medium-chain fatty acids Unsaturated fatty acids Dicarboxylic acids and derivatives Carboxylic acid esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - Ergostane-skeleton - Cholane-skeleton - Bile acid, alcohol, or derivatives - Steroid ester - Steroid acid - 14-alpha-methylsteroid - Delta-7-steroid - Steroid - Medium-chain fatty acid - Dicarboxylic acid or derivatives - Fatty acyl - Fatty acid - Unsaturated fatty acid - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organic oxide - Hydrocarbon derivative - 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: 510.700 g/mol
• XLogP3: 8.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 510.371 Da
• Monoisotopic Mass: 510.371 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 1030.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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