Guattegaumerine - ≥98% , CAS No.21446-35-5

CAS: 21446-35-5 Cat. No.: G1302222 PubChem CID: 159911

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

Sorrisos canónicos

CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC

IUPAC Name

(1R)-1-[[4-[2-hydroxy-5-[[(1R)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

InChIKey

FDABVSXGAMFQQH-LOYHVIPDSA-N

INCHI

1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30-/m1/s1

SMILES isoméricas

CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC

CAS alternativo

21446-35-5

PubChem CID

159911

Termos de entrada MeSH

7,7'-demethyldauricine;dauriciline;guattegaumerine;guatteguamerine;guatteguamerine, (R-(R*,S*))-isomer;guatteguamerine, (S-(R*,S*))-isomer

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Isoquinolines and derivatives
      • Subclass Benzylisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Isoquinolines and derivatives
• Subclass: Benzylisoquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylisoquinolines
• Alternative Parents: Lignans, neolignans and related compounds Diphenylethers Diarylethers Tetrahydroisoquinolines Phenoxy compounds Anisoles Aralkylamines Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Trialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzylisoquinoline - Oxyneolignan skeleton - Diphenylether - Diaryl ether - Tetrahydroisoquinoline - Phenoxy compound - Anisole - Phenol ether - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Phenol - Monocyclic benzene moiety - Benzenoid - Tertiary aliphatic amine - Tertiary amine - Ether - Azacycle - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Amine - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.
• External Descriptors: Isoquinoline alkaloids

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

Propriedades químicas e físicas

• Peso molecular: 596.700 g/mol
• XLogP3: 6.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 596.289 Da
• Monoisotopic Mass: 596.289 Da
• Topological Polar Surface Area: 94.900 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 902.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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