Rescimetol - ≥95% , CAS No.73573-42-9

CAS: 73573-42-9 Cat. No.: R1036285 Molecular Weight: 590.700

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC
• IUPAC Name: methyl (1R,15S,17R,18R,19S,20S)-17-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
• InChIKey: MMUMZMIKZXSFSD-ADSVITMPSA-N
• INCHI: 1S/C33H38N2O8/c1-39-20-7-8-21-22-11-12-35-17-19-14-28(43-29(37)10-6-18-5-9-26(36)27(13-18)40-2)32(41-3)30(33(38)42-4)23(19)16-25(35)31(22)34-24(21)15-20/h5-10,13,15,19,23,25,28,30,32,34,36H,11-12,14,16-17H2,1-4H3/b10-6+/t19-,23+,25-,28-,30+,32+/m1/s1
• Molecular Weight: 590.700

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Yohimbine alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Yohimbine alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Yohimbine alkaloids
• Alternative Parents: Corynanthean-type alkaloids Beta carbolines Cinnamic acid esters Coumaric acids and derivatives 3-alkylindoles Methoxyphenols Styrenes Phenoxy compounds Anisoles Methoxybenzenes 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Aralkylamines Fatty acid esters Piperidines Dicarboxylic acids and derivatives Pyrroles Methyl esters Heteroaromatic compounds Enoate esters Trialkylamines Amino acids and derivatives Azacyclic compounds Dialkyl ethers Hydrocarbon derivatives Organic oxides Carbonyl compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Yohimbine - Corynanthean skeleton - Yohimbine alkaloid - Beta-carboline - Pyridoindole - Hydroxycinnamic acid or derivatives - Cinnamic acid ester - Coumaric acid or derivatives - Cinnamic acid or derivatives - 3-alkylindole - Methoxyphenol - Indole - Indole or derivatives - Styrene - Phenol ether - Methoxybenzene - Anisole - Phenoxy compound - Fatty acid ester - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aralkylamine - Benzenoid - Piperidine - Dicarboxylic acid or derivatives - Fatty acyl - Monocyclic benzene moiety - Pyrrole - Heteroaromatic compound - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Dialkyl ether - Ether - Amine - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as yohimbine alkaloids. These are alkaloids containing the pentacyclic yohimban skeleton. The Yohimbinoid alkaloids contain a carbocyclic ring E arising through C-17 to C-18 bond formation in a corynantheine precursor.
• 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: 590.700 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 9
• Exact Mass: 590.263 Da
• Monoisotopic Mass: 590.263 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 1020.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1