GRADE & PURITY ≥96%

Synonyms

DTXSID00982498 | Adspec Sterile Solution | (1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.0,tetradecan-7-one sulfuric acid tetrahydrate | U 18409E | (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

DTXSID00982498 | Adspec Sterile Solution | (1R, 3S, 5R, 8R, 10R, 11S, 12S, 13R, 14S)-8, 12, 14-trihydroxy-5-methyl-11, 13-bis(methylamino)-2, 4, 9-trioxatricyclo[8.4.0.0, tetradecan-7-one sulfuric acid tetrahydrate | U 18409E | (2R, 4aR, 5aR, 6S, 7S, 8R, 9S, 9aR, 10aS)-4a, 7, 9-

Specifications & Purity

≥96%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96%

Product Properties

• pKa: pKₐ: 7.00, pKₐ: 8.50 (H2O).

Names and Identifiers

• Pubchem Sid: 504753922
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753922
• Canonical Smiles: CC1CC(=O)C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O.O.O.O.O.OS(=O)(=O)O
• IUPAC Name: sulfuric acid;(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-one;tetrahydrate
• InChIKey: OBZDRKHRQYPQDZ-SACNDDTHSA-N
• INCHI: 1S/C14H24N2O7.H2O4S.4H2O/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14;1-5(2,3)4;;;;/h5,7-13,15-16,18-20H,4H2,1-3H3;(H2,1,2,3,4);4*1H2/t5-,7-,8+,9+,10+,11-,12-,13+,14+;;;;;/m1...../s1
• Isomeric SMILES: C[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.O.O.O.O.OS(=O)(=O)O
• RTECS: WG 7425000
• PubChem CID: 64770
• Molecular Weight: 502.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfuric acids and derivatives
      • Subclass Organic sulfuric acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfuric acids and derivatives
• Subclass: Organic sulfuric acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic sulfuric acids
• Alternative Parents: Oxanes 1,4-dioxanes 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: Sulfuric acid - Para-dioxane - Oxane - Cyclic alcohol - 1,2-aminoalcohol - Secondary alcohol - Hemiacetal - Ketone - Acetal - Secondary aliphatic amine - Oxacycle - Organoheterocyclic compound - 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 organic sulfuric acids. These are organic compounds containing the sulfuric acid functional group, with the generic structure HOS(=O)(=O)OH.
• 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

• Refractive Index: n20D~1.59 (Predicted)
• Specific Rotation[α]: α25/D +17.0°, c = 1 in water
• Melt Point(°C): ~185° C (dec.)
• Molecular Weight: 502.500 g/mol
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 2
• Exact Mass: 502.168 Da
• Monoisotopic Mass: 502.168 Da
• Topological Polar Surface Area: 216.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 559.000
• 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: 6

XLogP3

References

1. Jiawei Wang, Xingyu Ouyang, Shiyu Meng, Bowen Zhao, Liangxu Liu, Chaofeng Li, Hengrun Li, Haotian Zheng, Yihan Liu, Ting Shi, Yi-Lei Zhao, Jun Ni.  (2025)  Rational multienzyme architecture design with iMARS.  CELL,      [PMID:39855196] [10.1016/j.cell.2024.12.029]