3-Dihydrocadambine - ≥98% , CAS No.54483-84-0

CAS: 54483-84-0 Cat. No.: D1279621 PubChem CID: 162138

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: COC(=O)C1=COC(C2C1CC3C4=C(CCN3CC2O)C5=CC=CC=C5N4)OC6C(C(C(C(O6)CO)O)O)O
• IUPAC Name: methyl (1S,15S,16S,17S,21S)-15-hydroxy-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxa-3,13-diazapentacyclo[11.9.0.02,10.04,9.016,21]docosa-2(10),4,6,8,19-pentaene-20-carboxylate
• InChIKey: HNZGKRAKJFZQAY-SBAWYOAKSA-N
• INCHI: 1S/C27H34N2O10/c1-36-25(35)15-11-37-26(39-27-24(34)23(33)22(32)19(10-30)38-27)20-14(15)8-17-21-13(6-7-29(17)9-18(20)31)12-4-2-3-5-16(12)28-21/h2-5,11,14,17-20,22-24,26-28,30-34H,6-10H2,1H3/t14-,17+,18-,19-,20+,22-,23+,24-,26+,27+/m1/s1
• Isomères SMILES: COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@H]3C4=C(CCN3C[C@H]2O)C5=CC=CC=C5N4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
• CAS alternatif: 54483-84-0
• PubChem CID: 162138
• Termes d'entrée MeSH: 3-dihydro-cadambine;3-dihydrocadambine;3alpha-dihydrocadambine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives
      • Subclass Pyridoindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Pyridoindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta carbolines
• Alternative Parents: Hexoses O-glycosyl compounds 3-alkylindoles Aralkylamines Azepanes Benzenoids Oxanes Vinylogous esters Enoate esters Heteroaromatic compounds Pyrroles Methyl esters Trialkylamines Amino acids and derivatives 1,2-aminoalcohols Secondary alcohols Acetals Polyols Azacyclic compounds Monocarboxylic acids and derivatives Oxacyclic compounds Hydrocarbon derivatives Carbonyl compounds Primary alcohols Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Beta-carboline - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - 3-alkylindole - Indole - Azepane - Aralkylamine - Oxane - Benzenoid - Monosaccharide - Vinylogous ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Pyrrole - Methyl ester - Heteroaromatic compound - 1,2-aminoalcohol - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Acetal - Azacycle - Oxacycle - Monocarboxylic acid or derivatives - Polyol - Carboxylic acid derivative - Organonitrogen compound - Organopnictogen compound - Alcohol - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Amine - Hydrocarbon derivative - Primary alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as beta carbolines. These are compounds containing a 9H-pyrido[3,4-b]indole moiety.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 546.600 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 5
• Exact Mass: 546.221 Da
• Monoisotopic Mass: 546.221 Da
• Topological Polar Surface Area: 174.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 936.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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