trospectomycin - Moligand™ , CAS No.88669-04-9

CAS: 88669-04-9 Cat. No.: T614550 PubChem CID: 55886

GRADE & PURITY Moligand™

Synonyms

Q27262806 | 4H-Pyrano(2,3-b)(1,4)benzodioxin-4-one, 2-butyldecahydro-4a,7,9-trihydroxy-6,8-bis(methylamino)-, (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)- | U63366F | DTXSID20869010 | Trospectomycin | U-63366 | TROSPECTOMYCIN [MI] | SCHEMBL149850 | Spectinomycin de

Storage

Room temperature

Specifications

Synonyms

Q27262806 | 4H-Pyrano(2, 3-b)(1, 4)benzodioxin-4-one, 2-butyldecahydro-4a, 7, 9-trihydroxy-6, 8-bis(methylamino)-, (2R, 4aR, 5aR, 6S, 7S, 8R, 9S, 9aR, 10aS)- | U63366F | DTXSID20869010 | Trospectomycin | U-63366 | TROSPECTOMYCIN [MI] | SCHEMBL149850 | Spectinomycin de

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Names and Identifiers

• Canonical Smiles: CCCC[C@H]1O[C@H]2O[C@@H]3[C@@H](O)[C@H](NC)[C@@H]([C@@H]([C@H]3O[C@]2(C(=O)C1)O)NC)O
• InChIKey: KHAUBYTYGDOYRU-IRXASZMISA-N
• INCHI: 1S/C17H30N2O7/c1-4-5-6-8-7-9(20)17(23)16(24-8)25-15-13(22)10(18-2)12(21)11(19-3)14(15)26-17/h8,10-16,18-19,21-23H,4-7H2,1-3H3/t8-,10-,11+,12+,13+,14-,15-,16+,17+/m1/s1
• Isomeric SMILES: CCCC[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O
• PubChem CID: 55886

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dioxanes
      • Subclass 1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dioxanes
• Subclass: 1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-dioxanes
• Alternative Parents: Oxanes Secondary alcohols Ketones Hemiacetals Cyclic alcohols and derivatives 1,2-aminoalcohols Polyols Oxacyclic compounds Dialkylamines Acetals Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Para-dioxane - Oxane - Cyclic alcohol - 1,2-aminoalcohol - Secondary alcohol - Hemiacetal - Ketone - Acetal - Secondary aliphatic amine - Oxacycle - Secondary amine - Polyol - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Amine - Alcohol - Organopnictogen compound - Organic oxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,4-dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 374.400 g/mol
• XLogP3: -1.700
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 374.205 Da
• Monoisotopic Mass: 374.205 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 521.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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