Deoxylimonin - ≥98% , CAS No.989-23-1

CAS: 989-23-1 Cat. No.: D949776 PubChem CID: 100026

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CCC5(C3=CC(=O)OC5C6=COC=C6)C)C)C
• IUPAC Name: 18-(furan-3-yl)-9,9,13,19-tetramethyl-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicos-14-ene-5,12,16-trione
• InChIKey: QUTATOGBENCRSS-UHFFFAOYSA-N
• INCHI: 1S/C26H30O7/c1-23(2)16-9-18(27)25(4)15(26(16)13-31-20(28)11-19(26)33-23)5-7-24(3)17(25)10-21(29)32-22(24)14-6-8-30-12-14/h6,8,10,12,15-16,19,22H,5,7,9,11,13H2,1-4H3
• Isomeric SMILES: CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CCC5(C3=CC(=O)OC5C6=COC=C6)C)C)C
• Alternate CAS: 989-23-1
• PubChem CID: 100026
• NSC Number: 314317
• MeSH Entry Terms: deoxylimonin

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Steroid lactones

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Steroid lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Steroid lactones
• Alternative Parents: 11-oxosteroids Naphthopyrans Naphthalenes Delta valerolactones Dihydropyranones Oxanes Dicarboxylic acids and derivatives Tetrahydrofurans Heteroaromatic compounds Furans Enoate esters Ketones Oxacyclic compounds Dialkyl ethers Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Steroid lactone - 11-oxosteroid - Oxosteroid - 2-oxosteroid - Naphthopyran - Naphthalene - Delta valerolactone - Dihydropyranone - Delta_valerolactone - Dicarboxylic acid or derivatives - Oxane - Pyran - Furan - Heteroaromatic compound - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Tetrahydrofuran - Lactone - Ketone - Carboxylic acid ester - Oxacycle - Ether - Dialkyl ether - Organoheterocyclic compound - Carboxylic acid derivative - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.
• 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: 454.500 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 454.199 Da
• Monoisotopic Mass: 454.199 Da
• Topological Polar Surface Area: 92.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 968.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 7
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1