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Home> Hot Product Listed 2   > 2(5H)-Furanone,3-[2-[5-[(b-D-glucopyranosyloxy)methyl]decahydro-7-hydroxy-5,8a-dimethyl-2-methylene-...
111991-09-4 structure

2(5H)-Furanone,3-[2-[5-[(b-D-glucopyranosyloxy)methyl]decahydro-7-hydroxy-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethyl]-,(1R,4aS,5R,7S,8aS)- (9CI)

Iupac Name:2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide
CAS No.:111991-09-4
Molecular Weight:410.405
Molecular Formula:C38H24N6NA4O16S4 (isomer)
Names and Identifiers
Synonyms

2(5H)-Furanone,3-[2-[5-[(b-D-glucopyranosyloxy)methyl]decahydro-7-hydroxy-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethyl]-,[1R-(1a,4ab,5a,7b,8aa)]- Phloganthoside

Inchi
InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)
InChkey
RTCOGUMHFFWOJV-UHFFFAOYSA-N
Canonical Smiles
CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC
Properties
Melting Point
142℃
Vapour
2.55E-05mmHg at 25°C
Flash Point
218.6°C
HS Code
29350090
Safety and Handling
Risk Statements
R36/38
Safety Statements
S24/25;S26
Transport
UN 3077 9 / PGIII
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:410.405g/mol
  • Molecular Formula:C38H24N6NA4O16S4
  • Compound Is Canonicalized:True
  • Exact Mass:410.101
  • Monoisotopic Mass:410.101
  • Complexity:642
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:161A^2
  • Heavy Atom Count:28
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceBzuABAAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAAAB4AAAHgQQQAAADADB2gY/lZfIFAKo AjF3dHDK2Dk1IqAJ2DE+bNiMLfrE/dmEJahrgw7I6eYYAQAMAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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