Erythromycylamine - ≥98% , CAS No.26116-56-3

CAS: 26116-56-3 Cat. No.: E333730 분자식: C₃₇H₇₀N₂O₁₂ 분자량: 734.96 EC 번호: 406-790-7

GRADE & PURITY ≥98%

Synonyms

D95598 | (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-AMINO-6-{[(2S,3R,4S,6R)-4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHYDRO-2H-PY RAN-2-YL]OXY}-14-ETHYL-7,12,13-TRIHYDROXY-4-{[(2R,4R,5S,6S)-5-HYDROXY-4-METHOXY-4,6-DIMETHYLTETRAHYDRO-2H-PYRAN-2-YL]OXY }-3,5

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Erythromycylamine is a semi-synthetic analogue of erythromycin prepared by reduction of erythromycin oxime. Erythromycyclamine is a potent antibiotic, however the introduction of the amino- moiety increases the compound's polarity and is disadvantageous for in vivo use. This limitation was overcome by the synthesis of dirithromycin, a Schiff base pro-drug that dissociates in vivo to erythromycylamine.

Specifications

동의어

D95598 | (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-AMINO-6-{[(2S,3R,4S,6R)-4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHYDRO-2H-PY RAN-2-YL]OXY}-14-ETHYL-7,12,13-TRIHYDROXY-4-{[(2R,4R,5S,6S)-5-HYDROXY-4-METHOXY-4,6-DIMETHYLTETRAHYDRO-2H-PYRAN-2-YL]OXY }-3,5

사양 및 순도

≥98%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥98%

이름과 식별자

Pubchem Sid

504755737

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504755737

정식 스마일

CCC1C(C(C(C(C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)N)C)O)(C)O

IUPAC Name

(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one

InChIKey

XCLJRCAJSCMIND-JCTYMORFSA-N

INCHI

1S/C37H70N2O12/c1-14-25-37(10,45)30(41)20(4)27(38)18(2)16-35(8,44)32(51-34-28(40)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-32,34,40-42,44-45H,14-17,38H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1

이성체 SMILES

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

UN 번호

3077

포장 그룹

III

분자량

734.96

Reaxy-Rn

24726545

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24726545&ln=

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 Oxanes Monosaccharides Tertiary alcohols Trialkylamines Secondary alcohols 1,2-aminoalcohols Amino acids and derivatives Carboxylic acid esters Lactones Polyols Acetals Oxacyclic compounds Dialkyl ethers Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds Monoalkylamines
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Aminoglycoside core - Macrolide - Glycosyl compound - O-glycosyl compound - Monosaccharide - Oxane - Tertiary alcohol - 1,2-aminoalcohol - Amino acid or derivatives - Carboxylic acid ester - Lactone - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Acetal - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Polyol - Alcohol - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organopnictogen compound - Primary amine - Primary aliphatic amine - Organic oxide - Carbonyl group - Organonitrogen compound - Aliphatic heteromonocyclic 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: macrolide antibiotic

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

관련 대상(인간)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

관련 대상(비인간)

Streptococcus pneumoniae (31063 Activities)

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Pasteurella multocida (1166 Activities)

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Staphylococcus aureus (210822 Activities)

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Staphylococcus epidermidis (22802 Activities)

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Haemophilus influenzae (8812 Activities)

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Streptococcus pyogenes (16140 Activities)

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Enterococcus faecalis (29875 Activities)

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Mus musculus (284745 Activities)

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작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in ethanol, methanol, DMF, DMSO, and water.
• 녹는점(°C): 123-127° C
• 분자량: 735.000 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 7
• Exact Mass: 734.493 Da
• Monoisotopic Mass: 734.493 Da
• Topological Polar Surface Area: 203.000 Ų
• Heavy Atom Count: 51
• Formal Charge: 0
• Complexity: 1140.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 19
• 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