Regelidine - ≥98% , CAS No.114542-54-0

CAS: 114542-54-0 Cat. No.: R664570 PubChem CID: 13968328

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Sourires canoniques

CC1(C2CC(C3(C(CCC(C3(C2OC(=O)C4=CN=CC=C4)O1)(C)O)OC(=O)C5=CC=CC=C5)C)OC(=O)C6=CC=CC=C6)C

IUPAC Name

[(1S,2S,5S,6S,7S,9R,12R)-5,7-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate

InChIKey

MZSHQEJWMYSZEP-IMIUDZSCSA-N

INCHI

1S/C35H37NO8/c1-32(2)25-20-27(42-30(38)23-14-9-6-10-15-23)34(4)26(41-29(37)22-12-7-5-8-13-22)17-18-33(3,40)35(34,44-32)28(25)43-31(39)24-16-11-19-36-21-24/h5-16,19,21,25-28,40H,17-18,20H2,1-4H3/t25-,26+,27+,28-,33+,34+,35+/m1/s1

Isomères SMILES

C[C@@]1(CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=CN=CC=C5)C)OC(=O)C6=CC=CC=C6)O

PubChem CID

13968328

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Agarofurans
• Alternative Parents: Benzoic acid esters Tricarboxylic acids and derivatives Pyridinecarboxylic acids Benzoyl derivatives Oxepanes Tetrahydrofurans Tertiary alcohols Heteroaromatic compounds Carboxylic acid esters Cyclic alcohols and derivatives Dialkyl ethers Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Agarofuran - Benzoate ester - Benzoic acid or derivatives - Tricarboxylic acid or derivatives - Pyridine carboxylic acid or derivatives - Pyridine carboxylic acid - Benzoyl - Oxepane - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Cyclic alcohol - Tetrahydrofuran - Tertiary alcohol - Carboxylic acid ester - Carboxylic acid derivative - Oxacycle - Azacycle - Dialkyl ether - Ether - Organoheterocyclic compound - Alcohol - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]dodec-2-ene).
• 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

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