Davercin - ≥95% , CAS No.55224-05-0

CAS: 55224-05-0 Cat. No.: D333728 분자식: C₃₈H₆₅NO₁₄ 분자량: 759.92 PubChem CID: 10033072

GRADE & PURITY ≥95%

Synonyms

CHEBI:135881 | Cykliczny weglan erytromycyny A [Polish] | NCGC00386404-01 | Erythromycin A cyclic 11,12-carbonate | MFCD00829434 | 4H3125L82R | NSC-14843 | Cykliczny weglan erytromycyny A | HY-100584 | ERYTHROMYCIN CYCLOCARBONATE [WHO-DD] | UNII-4H3125L82

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Davercin is a first generation semi-synthetic erythromycin. Davercin is prepared by coupling the 11- and 12-OH groups to form a cyclic carbonate. This simple modification improves the stability and hydrophobicity of the macrocyclic structure. Davercin shows comparable or better in vitro potency, low host toxicity and improved pharmacokinetics compared with erythromycin.

Specifications

동의어

CHEBI:135881 | Cykliczny weglan erytromycyny A [Polish] | NCGC00386404-01 | Erythromycin A cyclic 11,12-carbonate | MFCD00829434 | 4H3125L82R | NSC-14843 | Cykliczny weglan erytromycyny A | HY-100584 | ERYTHROMYCIN CYCLOCARBONATE [WHO-DD] | UNII-4H3125L82

사양 및 순도

≥95%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

순수함

≥95%

이름과 식별자

Pubchem Sid

488196501

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488196501

정식 스마일

CCC1C2(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)C)OC(=O)O2)C

IUPAC Name

(1R,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione

InChIKey

NKLGIWNNVDPGCA-ZDYKNUMJSA-N

INCHI

1S/C38H65NO14/c1-14-25-38(10)32(52-35(44)53-38)20(4)27(40)18(2)16-36(8,45)31(51-34-28(41)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-37(9,46-13)30(42)23(7)48-26/h18-26,28-32,34,41-42,45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30+,31-,32-,34+,36-,37-,38-/m1/s1

이성체 SMILES

CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)O)C)C)OC(=O)O2)C

RTECS

KF46700000

PubChem CID

10033072

분자량

759.92

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Aminosaccharides
          • Level6 Aminoglycosides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Aminosaccharides
• Direct Parent: Aminoglycosides
• Alternative Parents: Macrolides and analogues O-glycosyl compounds Carbonic acid diesters Monosaccharides Oxanes Tertiary alcohols 1,3-dioxolanes Secondary alcohols Amino acids and derivatives 1,2-aminoalcohols Trialkylamines Lactones Carboxylic acid esters Cyclic ketones Acetals Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Organic oxides Organopnictogen compounds Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Aminoglycoside core - Macrolide - Glycosyl compound - O-glycosyl compound - Carbonic acid diester - Monosaccharide - Oxane - Tertiary alcohol - Meta-dioxolane - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Cyclic ketone - Amino acid or derivatives - Carbonic acid derivative - 1,2-aminoalcohol - Carboxylic acid ester - Ketone - Lactone - Oxacycle - Organoheterocyclic compound - Acetal - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Dialkyl ether - Ether - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Alcohol - Aldehyde - Amine - Organopnictogen compound - Organic oxide - Aliphatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.
• 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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in ethanol, methanol, DMF, DMSO. Limited water solubility.
• 굴절률: n20D1.53 (Predicted)
• 끓는점(°C): 859.75 °C at 760 mmHg (Predicted)
• 분자량: 759.900 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 7
• Exact Mass: 759.441 Da
• Monoisotopic Mass: 759.441 Da
• Topological Polar Surface Area: 189.000 Ų
• Heavy Atom Count: 53
• Formal Charge: 0
• Complexity: 1300.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 18
• 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

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 55224-05-0, the molecular formula is C38H65NO14, and the molecular weight is 759.92 g/mol. InChIKey NKLGIWNNVDPGCA-ZDYKNUMJSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.