Doramectin - 10mM in DMSO , CAS No.117704-25-3

CAS: 117704-25-3 Cat. No.: D420786 分子式: C₅₀H₇₄O₁₄ 分子量: 899.11 EC番号: 601-490-4 PubChem CID: 9832750

グレード＆純度 10mM in DMSO

Synonyms

25-cyclohexylavermectin B(1) | DectomaxPour-On | NCGC00185761-01 | Doramectina | 25-cyclohexyl-5-O-demethyl-25-de(1-methylpropyl)-Avermectin A1a | 5I+/--Cholestan-3I(2)-ol-6-on | Doramectine [INN-French] | EC 601-490-4 | Cyclohexylavermectin B1 | 5-Choles

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

概要

Doramectin is a mutational biosynthetic antiparasitic antibiotic structurally related to the avermectins.
A mutational biosynthetic antiparasitic antibiotic.

仕様

同義語

25-cyclohexylavermectin B(1) | DectomaxPour-On | NCGC00185761-01 | Doramectina | 25-cyclohexyl-5-O-demethyl-25-de(1-methylpropyl)-Avermectin A1a | 5I+/--Cholestan-3I(2)-ol-6-on | Doramectine [INN-French] | EC 601-490-4 | Cyclohexylavermectin B1 | 5-Choles

仕様と純度

10mM in DMSO

生化学的・生理学的メカニズム

Doramectin is a derivative of ivermectin. It is thought to work like other macrocyclic lactones by opening glutamate-gated chloride channels in the nerve cells, causing paralysis.

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

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。

名前と識別子

パブケム・シド

528771223

カノニカル・スマイル

CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=CC(C(O7)C8CCCCC8)C)O

IUPAC Name

(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-cyclohexyl-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one

InChIKey

QLFZZSKTJWDQOS-YDBLARSUSA-N

INCHI

1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,19-21,27,29,31-33,35-47,51-52,54H,9-11,14-15,18,22-26H2,1-8H3/b13-12+,28-17+,34-16+/t27-,29-,31-,32-,35+,36-,37-,38-,39-,40-,41-,42+,43-,44-,45-,46-,47+,49+,50+/m0/s1

異性体SMILES

C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)OC)\C)O[C@]7(C4)C=C[C@@H]([C@H](O7)C8CCCCC8)C)O

WGKドイツ

3

PubChem CID

9832750

分子量

899.11

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Macrolides and analogues
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Macrolides and analogues
• Alternative Parents: Disaccharides O-glycosyl compounds Ketals Oxanes Pyrans Tertiary alcohols Tetrahydrofurans Secondary alcohols Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Macrolide - Disaccharide - Glycosyl compound - O-glycosyl compound - Ketal - Oxane - Pyran - Tetrahydrofuran - Tertiary alcohol - Secondary alcohol - Carboxylic acid ester - Lactone - Acetal - Carboxylic acid derivative - Organoheterocyclic compound - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Organic oxygen compound - Alcohol - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Aliphatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.
• 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

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作用メカニズム

化学的性質と物理的性質

• 分子量: 899.100 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 7
• Exact Mass: 898.508 Da
• Monoisotopic Mass: 898.508 Da
• Topological Polar Surface Area: 170.000 Ų
• Heavy Atom Count: 64
• Formal Charge: 0
• Complexity: 1790.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 19
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 3
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 3
• Covalently-Bonded Unit Count: 1