Rifamycin B - ≥95% , CAS No.13929-35-6

CAS: 13929-35-6 Cat. No.: R335088 Formule: C₃₉H₄₉NO₁₄ Poids moléculaire: 755.8 Beilstein Registry Number: 604953 Numéro CE: 237-697-8 PubChem CID: 5459948

GRADE & PURITY ≥95%

Synonyms

Nancimycin | DTXSID901037384 | SCHEMBL637162 | Acetic acid, ((1,2-dihydro-5,6,17,19,21-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-2,7-(epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-9-yl)-oxy)-, 21-acetate | CHEBI:89827 | RIF

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Application

Rifamycin B (Rifaximin EP Impurity B) is a Rifamycin derivative as antibacterial agent.

Specifications

Synonymes

Nancimycin | DTXSID901037384 | SCHEMBL637162 | Acetic acid, ((1,2-dihydro-5,6,17,19,21-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-2,7-(epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-9-yl)-oxy)-, 21-acetate | CHEBI:89827 | RIF

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Protected from light,Store at -20°C,Argon charged

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.

Type d'action

INHIBITOR

Pureté

≥95%

Noms et identifiants

Pubchem Sid

504763825

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504763825

Sourires canoniques

CC1C=CC=C(C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)OCC(=O)O)C

IUPAC Name

2-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-yl]oxy]acetic acid

InChIKey

SQTCRTQCPJICLD-KTQDUKAHSA-N

INCHI

1S/C39H49NO14/c1-17-11-10-12-18(2)38(49)40-24-15-26(51-16-27(42)43)28-29(34(24)47)33(46)22(6)36-30(28)37(48)39(8,54-36)52-14-13-25(50-9)19(3)35(53-23(7)41)21(5)32(45)20(4)31(17)44/h10-15,17,19-21,25,31-32,35,44-47H,16H2,1-9H3,(H,40,49)(H,42,43)/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,31-,32+,35+,39-/m0/s1

Isomères SMILES

C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)OCC(=O)O)/C

RTECS

AH0525000

PubChem CID

5459948

Poids moléculaire

755.8

Beilstein

604953

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Macrolactams

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Macrolactams
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Macrolactams
• Alternative Parents: Naphthofurans Phenoxyacetic acid derivatives Naphthols and derivatives Benzofurans Coumarans Aryl alkyl ketones Alkyl aryl ethers Ketals Dicarboxylic acids and derivatives Secondary carboxylic acid amides Secondary alcohols Carboxylic acid esters Lactams Polyols Oxacyclic compounds Azacyclic compounds Carboxylic acids Dialkyl ethers Organopnictogen compounds Organic oxides Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthofuran - Macrolactam - 1-naphthol - Phenoxyacetate - Naphthalene - Benzofuran - Coumaran - Aryl alkyl ketone - Aryl ketone - Ketal - Alkyl aryl ether - Benzenoid - Dicarboxylic acid or derivatives - Ketone - Lactam - Carboxylic acid ester - Secondary carboxylic acid amide - Secondary alcohol - Carboxamide group - Acetal - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Polyol - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organopnictogen compound - Alcohol - Organic oxide - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.
• External Descriptors: Ansamycins and related polyketides

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: Soluble in DMSO, ethyl acetate, and methanol.
• Sensibilité: Light sensitive
• Indice de réfraction: n20D1.63 (Predicted)
• Point d'ébullition (°C): ~961.5° C at 760 mmHg (Predicted)
• Point de fusion (°C): >168° C (dec.)
• Poids moléculaire: 755.800 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 6
• Exact Mass: 755.315 Da
• Monoisotopic Mass: 755.315 Da
• Topological Polar Surface Area: 228.000 Ų
• Heavy Atom Count: 54
• Formal Charge: 0
• Complexity: 1460.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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