119068-77-8

Basic information

• Product Name: 2H-Pyran-2-acetic acid, tetrahydro-2,4-dihydroxy-6-(1R)-1-(2S,5R,7S,8R,9S)-9-hydroxy-2,8-dimethyl-2-(2S,2R,3S,5R,5R)-octahydro-2-methyl-5-(2S,3S,5R,6S)-tetrahydro-6-hydroxy-3,5,6-trimethyl-2H-pyran-2-yl-3-(2S,5S,6R)-tetrahydro-5-methoxy-6-methyl-2H-pyran-
• Synonyms: SEMDURAMICINSODIUM
• CAS NO: 119068-77-8
• Molecular Formula: C45H76 O16 . Na
• Molecular Weight: 897.08
• Mol File: 119068-77-8.mol
• Article Data: 2

Chemical Properties

• Melting Point: 175-176°
• Boiling Point: 921.3°Cat760mmHg
• Flash Point: 262.8°C
• Appearance: /
• Density: g/cm³
• Vapor Pressure: 0mmHg at 25°C
• CAS DataBase Reference: 2H-Pyran-2-acetic acid, tetrahydro-2,4-dihydroxy-6-(1R)-1-(2S,5R,7S,8R,9S)-9-hydroxy-2,8-dimethyl-2-(2S,2R,3S,5R,5R)-octahydro-2-methyl-5-(2S,3S,5R,6S)-tetrahydro-6-hydroxy-3,5,6-trimethyl-2H-pyran-2-yl-3-(2S,5S,6R)-tetrahydro-5-methoxy-6-methyl-2H-pyran-(CAS DataBase Reference)
• NIST Chemistry Reference: 2H-Pyran-2-acetic acid, tetrahydro-2,4-dihydroxy-6-(1R)-1-(2S,5R,7S,8R,9S)-9-hydroxy-2,8-dimethyl-2-(2S,2R,3S,5R,5R)-octahydro-2-methyl-5-(2S,3S,5R,6S)-tetrahydro-6-hydroxy-3,5,6-trimethyl-2H-pyran-2-yl-3-(2S,5S,6R)-tetrahydro-5-methoxy-6-methyl-2H-pyran-(119068-77-8)
• EPA Substance Registry System: 2H-Pyran-2-acetic acid, tetrahydro-2,4-dihydroxy-6-(1R)-1-(2S,5R,7S,8R,9S)-9-hydroxy-2,8-dimethyl-2-(2S,2R,3S,5R,5R)-octahydro-2-methyl-5-(2S,3S,5R,6S)-tetrahydro-6-hydroxy-3,5,6-trimethyl-2H-pyran-2-yl-3-(2S,5S,6R)-tetrahydro-5-methoxy-6-methyl-2H-pyran-(119068-77-8)

Safety Data

• Hazardous Substances Data: 119068-77-8(Hazardous Substances Data)

Usage

Uses

Coccidiostat.

InChI:InChI=1/C45H76O16.Na/c1-22-18-23(2)43(9,50)58-36(22)30-19-31(55-34-13-12-29(52-10)27(6)54-34)40(56-30)42(8)15-14-32(57-42)41(7)16-17-44(61-41)20-28(46)24(3)37(59-44)25(4)38-39(53-11)35(49)26(5)45(51,60-38)21-33(47)48;/h22-32,34-40,46,49-51H,12-21H2,1-11H3,(H,47,48);/q;+1/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31-,32+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+;/m0./s1

Upstream product

• 113378-31-7 semduramicin 
• 101693-34-9 C₅₂H₈₇O₁₈^(1-)*Na⁽¹⁺⁾ 

Relevant articles and documents

2D NMR, FT-IR, ESI MS studies and DFT, PM5 semiempirical calculations of new benzoic semduramicin anhydride and their complexes with selected monovalent cations

A new benzoic semduramicin anhydride (SemBz) was obtained. The new compound and its ability to form complexes with monovalent cations was studied by the ESI mass spectrometry, DFT, 2D NMR and FT-IR spectroscopic methods. The FT-IR spectra indicate that the K+ cation in SemBz complex is localised. However, Li+ and Na+ cations in SemBz complexes undergoes fast fluctuations between oxygen atoms inside the cavity of the molecule. These observations were compared to the behavior of semduramicin salts with these cations. The structures of all salts and complexes obtained were calculated by the PM5 semiempirical method. All results are in agreement with the spectroscopic data and allow visualisation of SemBz structure and its complexes with monovalent cations.