Emodepside - ≥98% , CAS No.155030-63-0

CAS: 155030-63-0 Cat. No.: E412404 Formule: C₆₀H₉₀N₆O₁₄ Poids moléculaire: 1119.39 Numéro CE: 604-993-7

QUALITÉ & PURETÉ ≥98%

Synonyms

EMODEPSIDE COMPONENT OF PROCOX | NCGC00507682-01 | 4,6,10,16,18,22-Hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone | DIMETHYLBENZYLPH

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Information

Emodepside Emodepside (QHT06, BAY 44-4400, PF 1022-221), a semisynthetic derivative of PF1022A, is a cyclooctadepsipeptide with broad-spectrum anthelmintic activity. Emodepside activates Ca-dependent SLO-1-like K channels .

Targets

Ca-dependent SLO-1-like K channels

Spécifications

Synonymes

EMODEPSIDE COMPONENT OF PROCOX | NCGC00507682-01 | 4,6,10,16,18,22-Hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone | DIMETHYLBENZYLPH

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

Emodepside (QHT06, BAY 44-4400, PF 1022-221), a semisynthetic derivative of PF1022A, is a cyclooctadepsipeptide with broad-spectrum anthelmintic activity. Emodepside activates Ca-dependent SLO-1-like K channels.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Propriétés du produit

ALogP

7.503

hba_count

14

Liaison rotative

14

Noms et identifiants

Pubchem Sid

504764376

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504764376

Sourires canoniques

CC1C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)O1)CC(C)C)C)CC2=CC=C(C=C2)N3CCOCC3)CC(C)C)C)C)CC(C)C)C)CC4=CC=C(C=C4)N5CCOCC5)CC(C)C)C

IUPAC Name

(3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

InChIKey

ZMQMTKVVAMWKNY-YSXLEBCMSA-N

INCHI

1S/C60H90N6O14/c1-37(2)31-47-57(71)77-41(9)53(67)61(11)50(34-40(7)8)60(74)80-52(36-44-17-21-46(22-18-44)66-25-29-76-30-26-66)56(70)64(14)48(32-38(3)4)58(72)78-42(10)54(68)62(12)49(33-39(5)6)59(73)79-51(55(69)63(47)13)35-43-15-19-45(20-16-43)65-23-27-75-28-24-65/h15-22,37-42,47-52H,23-36H2,1-14H3/t41-,42-,47+,48+,49+,50+,51-,52-/m1/s1

Isomères SMILES

C[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC(C)C)C)CC2=CC=C(C=C2)N3CCOCC3)CC(C)C)C)C)CC(C)C)C)CC4=CC=C(C=C4)N5CCOCC5)CC(C)C)C

Poids moléculaire

1119.39

Reaxy-Rn

31715045

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31715045&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Peptidomimetics
      • Subclass Depsipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Peptidomimetics
• Subclass: Depsipeptides
• Intermediate Tree Nodes: Not available
• Direct Parent: Cyclic depsipeptides
• Alternative Parents: Macrolide lactams Tetracarboxylic acids and derivatives Alpha amino acid esters Macrolides and analogues Macrolactams Phenylmorpholines Aniline and substituted anilines Dialkylarylamines Tertiary carboxylic acid amides Carboxylic acid esters Lactams Lactones Dialkyl ethers Oxacyclic compounds Azacyclic compounds Organic oxides Carbonyl compounds Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cyclic depsipeptide - Macrolide lactam - Alpha-amino acid ester - Macrolide - Macrolactam - Tetracarboxylic acid or derivatives - Phenylmorpholine - Alpha-amino acid or derivatives - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Monocyclic benzene moiety - Morpholine - Oxazinane - Benzenoid - Tertiary carboxylic acid amide - Carboxylic acid ester - Amino acid or derivatives - Lactone - Lactam - Tertiary amine - Carboxamide group - Carboxylic acid derivative - Oxacycle - Azacycle - Dialkyl ether - Ether - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Amine - Organopnictogen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.
• External Descriptors: semisynthetic derivative - cyclooctadepsipeptide

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

Propriétés chimiques et physiques

• Solubilité: Solubility (25°C) In vitro DMSO: 100 mg/mL (89.33 mM); Ethanol: 20 mg/mL (17.86 mM); Water: Insoluble
• DMSO (mg/mL) Solubilité maximale: 100
• DMSO (mM) Solubilité maximale: 89.3343696120208
• Eau (mg/mL) Solubilité maximale: ＜1
• Poids moléculaire: 1119.400 g/mol
• XLogP3: 9.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 14
• Exact Mass: 1118.65 Da
• Monoisotopic Mass: 1118.65 Da
• Topological Polar Surface Area: 211.000 Ų
• Heavy Atom Count: 80
• Formal Charge: 0
• Complexity: 1900.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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