Antibiotic K 41 , CAS No.53026-37-2

CAS: 53026-37-2 Cat. No.: A1286964 PubChem CID: 3085028

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC1C(OC(C(C1OC2CCC(C(O2)C)OC)C)(C)O)C3CCC(O3)C4CCC(O4)C5(C(C(C6(O5)C(C(CC(O6)CC7C(C(C(C(O7)(C(C(=O)O)O)O)C)OC)(C)OC)OC)C)C)OC)C
• IUPAC Name: (2R)-2-hydroxy-2-[(2S,3S,4S,5S,6S)-2-hydroxy-6-[[(2R,3R,4R,5S,6R,7R,9S)-2-[(2R,5S)-5-[(2R,5R)-5-[(2S,3S,4S,5R,6S)-6-hydroxy-4-[(2R,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]oxolan-2-yl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-4,5-dimethoxy-3,5-dimethyloxan-2-yl]acetic acid
• InChIKey: QFHLVPYVNFSTBE-SMAIMEEGSA-N
• INCHI: 1S/C48H82O18/c1-23-38(62-37-20-18-30(54-10)28(6)59-37)25(3)46(9,52)65-39(23)33-16-15-31(60-33)32-17-19-35(61-32)45(8)42(57-13)27(5)48(66-45)24(2)34(55-11)21-29(63-48)22-36-44(7,58-14)41(56-12)26(4)47(53,64-36)40(49)43(50)51/h23-42,49,52-53H,15-22H2,1-14H3,(H,50,51)/t23-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33+,34+,35+,36-,37-,38-,39-,40-,41-,42+,44-,45+,46-,47-,48-/m0/s1
• Isomeric SMILES: C[C@@H]1[C@H](O[C@]([C@@H]([C@H]1O[C@H]2CC[C@@H]([C@H](O2)C)OC)C)(C)O)[C@H]3CC[C@@H](O3)[C@@H]4CC[C@@H](O4)[C@@]5([C@@H]([C@H]([C@@]6(O5)[C@@H]([C@@H](C[C@H](O6)C[C@H]7[C@]([C@H]([C@@H]([C@](O7)([C@H](C(=O)O)O)O)C)OC)(C)OC)OC)C)C)OC)C
• Alternate CAS: 53026-37-2
• PubChem CID: 3085028
• MeSH Entry Terms: antibiotic K-41A;K 41;K 41 monopotassium salt;K 41A;K-41;K-41A

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 C-glycosyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: C-glycosyl compounds
• Alternative Parents: Ketals Oxanes Monosaccharides Alpha hydroxy acids and derivatives Oxolanes Secondary alcohols Hemiacetals Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: C-glycosyl compound - Ketal - Alpha-hydroxy acid - Hydroxy acid - Monosaccharide - Oxane - Oxolane - Hemiacetal - Secondary alcohol - Monocarboxylic acid or derivatives - Oxacycle - Acetal - Ether - Dialkyl ether - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Alcohol - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.
• 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: 947.200 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 14
• Exact Mass: 946.55 Da
• Monoisotopic Mass: 946.55 Da
• Topological Polar Surface Area: 218.000 Ų
• Heavy Atom Count: 66
• Formal Charge: 0
• Complexity: 1660.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 25
• 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