20-O-Acetylingenol-3-angelate - ≥98% , CAS No.82425-35-2

CAS: 82425-35-2 Cat. No.: A398818 Molecular Weight: 472.57 PubChem CID: 9934504

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC=C(C)C(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(C)C)CC3C)COC(=O)C)O)O)C
• IUPAC Name: [(1S,4S,5S,6R,9S,10R,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate
• InChIKey: ZYCAGKYWXRKLSN-KLKWOBOISA-N
• INCHI: 1S/C27H36O7/c1-8-13(2)24(31)34-23-14(3)11-26-15(4)9-19-20(25(19,6)7)18(22(26)30)10-17(12-33-16(5)28)21(29)27(23,26)32/h8,10-11,15,18-21,23,29,32H,9,12H2,1-7H3/b13-8-/t15-,18+,19-,20+,21-,23+,26+,27+/m1/s1
• Isomeric SMILES: C/C=C(/C)\C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)COC(=O)C)O)O)C
• PubChem CID: 9934504
• Molecular Weight: 472.57

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Diterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Tigliane and ingenane diterpenoids
• Alternative Parents: Fatty acid esters Dicarboxylic acids and derivatives Tertiary alcohols Enoate esters Secondary alcohols Ketones 1,2-diols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Ingenane diterpenoid - Fatty acid ester - Dicarboxylic acid or derivatives - Fatty acyl - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Tertiary alcohol - 1,2-diol - Carboxylic acid ester - Secondary alcohol - Ketone - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Alcohol - Organooxygen compound - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane.
• 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: 472.600 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 472.246 Da
• Monoisotopic Mass: 472.246 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 1030.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1