Sulfocostunolide A - ≥98% , CAS No.1016983-51-9

CAS: 1016983-51-9 Cat. No.: S1270271 PubChem CID: 71355856

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Kanonisches Lächeln

C=C1CCC2C(C(=O)OC2C3C1CCC3=C)CS(=O)(=O)O

IUPAC Name

[(3S,3aS,6aR,9aR,9bS)-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methanesulfonic acid

InChIKey

IDSMFDGIKYVJPL-PEDHHIEDSA-N

INCHI

1S/C15H20O5S/c1-8-3-6-11-12(7-21(17,18)19)15(16)20-14(11)13-9(2)4-5-10(8)13/h10-14H,1-7H2,(H,17,18,19)/t10-,11-,12-,13-,14-/m0/s1

Isomere SMILES

C=C1CC[C@H]2[C@@H](C(=O)O[C@@H]2[C@@H]3[C@H]1CCC3=C)CS(=O)(=O)O

Alternative CAS-Nummer

1016983-51-9

PubChem CID

71355856

MeSH-Eintrag

sulfocostunolide A

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Klasse Prenol lipids
      • Subclass Terpene lactones
        • Ebene5 Sesquiterpene lactones
          • Ebene6 Guaianolides and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Prenol lipids
• Subclass: Terpene lactones
• Intermediate Tree Nodes: Sesquiterpene lactones
• Direct Parent: Guaianolides and derivatives
• Alternative Parents: Guaianes Gamma butyrolactones Sulfonyls Oxolanes Organosulfonic acids Alkanesulfonic acids Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Guaianolide-skeleton - Guaiane sesquiterpenoid - Sesquiterpenoid - Gamma butyrolactone - Oxolane - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organic oxide - Aliphatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 312.400 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 312.103 Da
• Monoisotopic Mass: 312.103 Da
• Topological Polar Surface Area: 89.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 600.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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

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