Epothilone F - ≥99% , CAS No.208518-52-9

CAS: 208518-52-9 Cat. No.: E1326261 分子式: C₂₇H₄₁NO₇S 分子量: 523.68 PubChem CID: 9914741

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

仕様と純度

≥99%

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

純度

≥99%

名前と識別子

• カノニカル・スマイル: CC1CCCC2(C(O2)CC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=CSC(=N3)CO)C)C
• IUPAC Name: (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• InChIKey: UKIMCRYGLFQEOE-RGJAOAFDSA-N
• INCHI: 1S/C27H41NO7S/c1-15-8-7-9-27(6)21(35-27)11-19(16(2)10-18-14-36-22(13-29)28-18)34-23(31)12-20(30)26(4,5)25(33)17(3)24(15)32/h10,14-15,17,19-21,24,29-30,32H,7-9,11-13H2,1-6H3/b16-10+/t15-,17+,19-,20-,21-,24-,27+/m0/s1
• 異性体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)CO)/C)C
• PubChem CID: 9914741
• 分子量: 523.68

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Macrolides and analogues
• Subclass: Epothilones and analogues
• Intermediate Tree Nodes: Not available
• Direct Parent: Epothilones and analogues
• Alternative Parents: 2,4-disubstituted thiazoles Heteroaromatic compounds Secondary alcohols Carboxylic acid esters Lactones Cyclic ketones Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Epoxides Dialkyl ethers Hydrocarbon derivatives Organic oxides Organonitrogen compounds Aromatic alcohols Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Epothilone - 2,4-disubstituted 1,3-thiazole - Azole - Heteroaromatic compound - Thiazole - Carboxylic acid ester - Ketone - Lactone - Secondary alcohol - Cyclic ketone - Carboxylic acid derivative - Dialkyl ether - Oxirane - Ether - Oxacycle - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Primary alcohol - Alcohol - Aromatic alcohol - Aromatic heteropolycyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 523.700 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 523.26 Da
• Monoisotopic Mass: 523.26 Da
• Topological Polar Surface Area: 158.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 833.000
• 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