Isoharringtonine , CAS No.26833-86-3

CAS: 26833-86-3 Cat. No.: I1285797 Molecular Weight: 531.6

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC(C)CC[C@@]([C@@H](C(=O)OC)O)(C(=O)O[C@H]1[C@H]2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O
• IUPAC Name: 1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R,3S)-2,3-dihydroxy-2-(3-methylbutyl)butanedioate
• InChIKey: CAOHZEUEVKYHPF-XWHOPEMDSA-N
• INCHI: 1S/C28H37NO9/c1-16(2)6-9-28(33,24(30)25(31)35-4)26(32)38-23-21(34-3)14-27-8-5-10-29(27)11-7-17-12-19-20(37-15-36-19)13-18(17)22(23)27/h12-14,16,22-24,30,33H,5-11,15H2,1-4H3/t22-,23-,24-,27+,28-/m1/s1
• Molecular Weight: 531.6

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Cephalotaxus alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cephalotaxus alkaloids
• Alternative Parents: Benzazepines Benzodioxoles Aralkylamines Azepines Beta hydroxy acids and derivatives Fatty acid esters Benzenoids Dicarboxylic acids and derivatives Monosaccharides N-alkylpyrrolidines Tertiary alcohols Methyl esters 1,2-diols Secondary alcohols Amino acids and derivatives Trialkylamines Acetals Oxacyclic compounds Azacyclic compounds Organic oxides Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cephalotaxine - Cephalotaxus alkaloid skeleton - Benzazepine - Benzodioxole - Azepine - Beta-hydroxy acid - Fatty acid ester - Aralkylamine - Dicarboxylic acid or derivatives - Hydroxy acid - Monosaccharide - Fatty acyl - N-alkylpyrrolidine - Benzenoid - Tertiary alcohol - Pyrrolidine - Methyl ester - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Amino acid or derivatives - 1,2-diol - Carboxylic acid ester - Acetal - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Oxacycle - Hydrocarbon derivative - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alcohol - Organonitrogen compound - Organooxygen compound - Organic oxide - Amine - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 531.600 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 10
• Exact Mass: 531.247 Da
• Monoisotopic Mass: 531.247 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 939.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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