4-Hydroxycephalotaxine , CAS No.84567-08-8

CAS: 84567-08-8 Cat. No.: H1228926 PubChem CID: 158670

Storage

Room temperature

Shipped In

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Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

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Nomi e identificatori

Sorrisi canonici

COC1=CC23CCCN2CCC4=CC5=C(C=C4C3(C1O)O)OCO5

IUPAC Name

4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraene-2,3-diol

InChIKey

MVSKPPYUIBULOR-UHFFFAOYSA-N

INCHI

1S/C18H21NO5/c1-22-15-9-17-4-2-5-19(17)6-3-11-7-13-14(24-10-23-13)8-12(11)18(17,21)16(15)20/h7-9,16,20-21H,2-6,10H2,1H3

Isomeri SMILES

COC1=CC23CCCN2CCC4=CC5=C(C=C4C3(C1O)O)OCO5

CAS alternativo

84567-08-8

PubChem CID

158670

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Classe Cephalotaxus alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Classe: Cephalotaxus alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cephalotaxus alkaloids
• Alternative Parents: Benzazepines Benzodioxoles Azepines Aralkylamines N-alkylpyrrolidines Benzenoids Tertiary alcohols Trialkylamines Secondary alcohols 1,2-diols Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cephalotaxine - Benzazepine - Benzodioxole - Azepine - Aralkylamine - N-alkylpyrrolidine - Benzenoid - Pyrrolidine - Tertiary alcohol - 1,2-diol - Secondary alcohol - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Azacycle - Acetal - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Alcohol - Amine - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as cephalotaxus alkaloids. These are alkaloids with a structure based on the cephalotaxine skeleton, a tetracyclic 1,3-benzodioxole-containing compound which arises from the skeletal rearrangement of the hydroaromatic component of the Erythrina group.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 331.400 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 331.142 Da
• Monoisotopic Mass: 331.142 Da
• Topological Polar Surface Area: 71.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 568.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1