Eprinomectin B1a - ≥99% , CAS No.133305-88-1

CAS: 133305-88-1 Cat. No.: E951849 Formula: C₅₀H₇₅NO₁₄ Molecular Weight: 914.100 EC Number: 687-666-1

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

Specifications & Purity

≥99%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

Canonical Smiles

CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@@H]([C@@H](O7)C)NC(=O)C)OC)OC)\C)C

IUPAC Name

N-[(2S,3R,4S,6S)-6-[(2S,3S,4S,6R)-6-[(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-[(2S)-butan-2-yl]-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]acetamide

InChIKey

ZKWQQXZUCOBISE-CRTGXIDZSA-N

INCHI

1S/C50H75NO14/c1-12-26(2)45-29(5)18-19-49(65-45)24-36-21-35(64-49)17-16-28(4)44(27(3)14-13-15-34-25-58-47-43(53)30(6)20-37(48(54)61-36)50(34,47)55)62-41-23-39(57-11)46(32(8)60-41)63-40-22-38(56-10)42(31(7)59-40)51-33(9)52/h13-16,18-20,26-27,29,31-32,35-47,53,55H,12,17,21-25H2,1-11H3,(H,51,52)/b14-13+,28-16+,34-15+/t26-,27-,29-,31-,32-,35+,36-,37-,38-,39-,40-,41-,42+,43+,44-,45+,46-,47+,49+,50+/m0/s1

Molecular Weight

914.100

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Macrolides and analogues
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Macrolides and analogues
• Alternative Parents: O-glycosyl compounds Ketals Monosaccharides Oxanes Pyrans Tertiary alcohols Acetamides Tetrahydrofurans Lactones Carboxylic acid esters Secondary alcohols Secondary carboxylic acid amides Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carbonyl compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Macrolide - Glycosyl compound - O-glycosyl compound - Ketal - Monosaccharide - Pyran - Oxane - Acetamide - Tetrahydrofuran - Tertiary alcohol - Carboxamide group - Carboxylic acid ester - Lactone - Secondary carboxylic acid amide - Secondary alcohol - Acetal - Carboxylic acid derivative - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Organoheterocyclic compound - Organopnictogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Alcohol - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 914.100 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 9
• Exact Mass: 913.519 Da
• Monoisotopic Mass: 913.519 Da
• Topological Polar Surface Area: 179.000 Ų
• Heavy Atom Count: 65
• Formal Charge: 0
• Complexity: 1850.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 20
• 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