21-Aminoepothilone B - ≥99% , CAS No.280578-49-6

CAS: 280578-49-6 Cat. No.: A1020204 Molecular Weight: 522.700

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)CN)/C)C
• IUPAC Name: (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• InChIKey: PFJFPBDHCFMQPN-RGJAOAFDSA-N
• INCHI: 1S/C27H42N2O6S/c1-15-8-7-9-27(6)21(35-27)11-19(16(2)10-18-14-36-22(13-28)29-18)34-23(31)12-20(30)26(4,5)25(33)17(3)24(15)32/h10,14-15,17,19-21,24,30,32H,7-9,11-13,28H2,1-6H3/b16-10+/t15-,17+,19-,20-,21-,24-,27+/m0/s1
• Molecular Weight: 522.700

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Macrolides and analogues
      • Subclass Epothilones and analogues

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Macrolides and analogues
• Subclass: Epothilones and analogues
• Intermediate Tree Nodes: Not available
• Direct Parent: Epothilones and analogues
• Alternative Parents: 2,4-disubstituted thiazoles Aralkylamines Heteroaromatic compounds Secondary alcohols Amino acids and derivatives Carboxylic acid esters Cyclic ketones Lactones Epoxides Dialkyl ethers Azacyclic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Monoalkylamines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Epothilone - 2,4-disubstituted 1,3-thiazole - Aralkylamine - Azole - Thiazole - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Ketone - Lactone - Secondary alcohol - Cyclic ketone - Azacycle - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Dialkyl ether - Oxirane - Ether - Primary amine - Amine - Organic oxide - Organic nitrogen compound - Alcohol - Primary aliphatic amine - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as epothilones and analogues. These are macrolides consisting of a 16-member lactone ring conjugated at the carbon 16 with a 1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl group. Some epothilone analogues containing a lactam ring instead of the lactone ring.
• 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: 522.700 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 522.276 Da
• Monoisotopic Mass: 522.276 Da
• Topological Polar Surface Area: 164.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 835.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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