Kerriamycin B - ≥97% , CAS No.98474-21-6

CAS: 98474-21-6 Cat. No.: K1264644 PubChem CID: 443819

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1C(CCC(O1)OC23C(=O)CC(CC2(C=CC4=C3C(=O)C5=C(C4=O)C(=C(C=C5)C6CC(C(C(O6)C)O)OC7CCC(C(O7)C)OC8CC(C(C(O8)C)O)O)O)O)(C)O)O
• IUPAC Name: (3R,4aR,12bS)-9-[(2R,4R,5R,6R)-4-[(2S,5S,6S)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-3,4a,8-trihydroxy-12b-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
• InChIKey: FJSYXNOFZQFOAN-FXPMUEKOSA-N
• INCHI: 1S/C43H56O17/c1-18-25(44)8-10-32(55-18)60-43-30(46)16-41(5,52)17-42(43,53)13-12-24-35(43)40(51)23-7-6-22(38(49)34(23)39(24)50)28-15-29(37(48)21(4)54-28)59-31-11-9-27(19(2)56-31)58-33-14-26(45)36(47)20(3)57-33/h6-7,12-13,18-21,25-29,31-33,36-37,44-45,47-49,52-53H,8-11,14-17H2,1-5H3/t18-,19-,20+,21+,25-,26+,27-,28+,29+,31-,32-,33-,36+,37+,41-,42-,43-/m0/s1
• Isomeric SMILES: C[C@H]1[C@H](CC[C@@H](O1)O[C@]23C(=O)C[C@](C[C@]2(C=CC4=C3C(=O)C5=C(C4=O)C(=C(C=C5)[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7CC[C@@H]([C@@H](O7)C)O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O)O)O)O)(C)O)O
• Alternate CAS: 98474-21-6
• PubChem CID: 443819
• MeSH Entry Terms: kerriamycin B;urdamycin A

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Anthracenes
      • Subclass Anthraquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Anthracenes
• Subclass: Anthraquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthraquinone glycosides
• Alternative Parents: Angucyclines Hydroxyanthraquinones Disaccharides O-glycosyl compounds Naphthalenes Aryl ketones Quinones 1-hydroxy-4-unsubstituted benzenoids Oxanes Vinylogous acids Tertiary alcohols Cyclic alcohols and derivatives Secondary alcohols Oxacyclic compounds Polyols Dialkyl ethers Acetals Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Anthraquinone glycoside - Angucycline core - Hydroxyanthraquinone - Disaccharide - Glycosyl compound - O-glycosyl compound - Naphthalene - Quinone - Aryl ketone - 1-hydroxy-4-unsubstituted benzenoid - Oxane - Vinylogous acid - Tertiary alcohol - Cyclic alcohol - Ketone - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Ether - Dialkyl ether - Polyol - Acetal - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alcohol - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as anthraquinone glycosides. These are organic compounds containing an anthraquinone moiety glycosidically bound to a carbohydrate moiety.
• External Descriptors: angucycline 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

Chemical and Physical Properties

• Molecular Weight: 844.900 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 7
• Exact Mass: 844.352 Da
• Monoisotopic Mass: 844.352 Da
• Topological Polar Surface Area: 257.000 Ų
• Heavy Atom Count: 60
• Formal Charge: 0
• Complexity: 1740.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 17
• 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