Methoxyadiantifoline - ≥96% , CAS No.115452-09-0

CAS: 115452-09-0 Cat. No.: M940759 PubChem CID: 3082725

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C(=C7CCN6C)OC)OC)OC)OC)OC
• IUPAC Name: (6aS)-9-[4,5-dimethoxy-2-[[(1S)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
• InChIKey: NMCGVMFQTRAOOV-KYJUHHDHSA-N
• INCHI: 1S/C43H52N2O10/c1-44-14-12-25-28(21-36(49-6)41(52-9)39(25)50-7)29(44)17-24-19-32(46-3)34(48-5)22-31(24)55-35-18-23-16-30-37-26(13-15-45(30)2)40(51-8)43(54-11)42(53-10)38(37)27(23)20-33(35)47-4/h18-22,29-30H,12-17H2,1-11H3/t29-,30-/m0/s1
• Isomeric SMILES: CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=CC(=C(C=C5C[C@H]6C7=CC(=C(C(=C7CCN6C)OC)OC)OC)OC)OC
• Alternate CAS: 115452-09-0
• PubChem CID: 3082725
• MeSH Entry Terms: methoxyadiantifoline

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Aporphines

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Aporphines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Aporphines
• Alternative Parents: Benzylisoquinolines Phenanthrenes and derivatives Benzoquinolines Diarylethers Tetrahydroisoquinolines Naphthalenes Dimethoxybenzenes Phenoxy compounds Anisoles Aralkylamines Alkyl aryl ethers Trialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aporphine - Benzylisoquinoline - Benzoquinoline - Phenanthrene - Diaryl ether - Naphthalene - Quinoline - Tetrahydroisoquinoline - Dimethoxybenzene - O-dimethoxybenzene - Methoxybenzene - Phenoxy compound - Anisole - Phenol ether - Aralkylamine - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Tertiary amine - Tertiary aliphatic amine - Ether - Organoheterocyclic compound - Azacycle - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof.
• 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: 756.900 g/mol
• XLogP3: 6.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 13
• Exact Mass: 756.362 Da
• Monoisotopic Mass: 756.362 Da
• Topological Polar Surface Area: 98.800 Ų
• Heavy Atom Count: 55
• Formal Charge: 0
• Complexity: 1220.000
• 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