Trichorabdal A - ≥95% , CAS No.85329-59-5

CAS: 85329-59-5 Cat. No.: T997779 PubChem CID: 13241286

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1(CCCC2(C1C=O)COC(=O)C34C2C(CC(C3)C(=C)C4=O)O)C
• IUPAC Name: (1S,1'R,5R,6S,7R,9S)-7-hydroxy-2',2'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohexane]-1'-carbaldehyde
• InChIKey: KIJKAQHLSSAHOL-HZWIUQJVSA-N
• INCHI: 1S/C20H26O5/c1-11-12-7-13(22)15-19(6-4-5-18(2,3)14(19)9-21)10-25-17(24)20(15,8-12)16(11)23/h9,12-15,22H,1,4-8,10H2,2-3H3/t12-,13-,14-,15+,19+,20+/m1/s1
• Isomeric SMILES: CC1(CCC[C@@]2([C@@H]1C=O)COC(=O)[C@]34[C@H]2[C@@H](C[C@H](C3)C(=C)C4=O)O)C
• Alternate CAS: 85329-59-5
• PubChem CID: 13241286
• MeSH Entry Terms: trichorabdal A

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Diterpene lactones
• Alternative Parents: Kaurane diterpenoids Delta valerolactones Oxanes Secondary alcohols Ketones Cyclic alcohols and derivatives Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Diterpene lactone - Diterpenoid - Kaurane diterpenoid - Delta valerolactone - Delta_valerolactone - Oxane - Cyclic alcohol - Carboxylic acid ester - Ketone - Lactone - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Aldehyde - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alcohol - Organooxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.
• 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: 346.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 346.178 Da
• Monoisotopic Mass: 346.178 Da
• Topological Polar Surface Area: 80.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 680.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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