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Home> Hot Product Listed T   > T6692541
11076-50-9 structure

T6692541

Iupac Name:(4E,6E,8E,10E,16E)-3-(4-amino-3,
5-dihydroxy-6-methyloxan-2-yl)oxy-12-ethyl-19,21,23,
25-tetrahydroxy-13-methyl-15-oxo-14,27-dioxabicyclo[21.3.1]heptacosa-4,
6,8,10,16-pentaene-26-carboxylic acid
CAS No.:11076-50-9
Molecular Weight:695.79422
Molecular Formula:C20H19FN4O2 (isomer)
Names and Identifiers
Synonyms

3-({[(2-methoxyphenyl)methyl]carbamoyl}amino)-n,n-dimethylpropanamide MCULE-2448100917 MOLPORT-009-067-819 Z446677292 ZINC43002102

Inchi
InChI=1/C35H53NO13/c1-4-22-12-9-7-5-6-8-10-14-25(48-34-32(42)30(36)31(41)21(3)47-34)17-27-29(33(43)44)26(39)19-35(45,49-27)18-24(38)16-23(37)13-11-15-28(40)46-20(22)2/h5-12,14-15,20-27,29-32,34,37-39,41-42,45H,4,13,16-19,36H2,1-3H3,(H,43,44)/b7-5+,8-6+,12-9+,14-10+,15-11+
Canonical Smiles
CCC1C=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(CC=CC(=O)OC1C)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O
Isomers Smiles
CCC1/C=C/C=C/C=C/C=C/C(CC2C(C(CC(O2)(CC(CC(C/C=C/C(=O)OC1C)O)O)O)O)C(=O)
O)OC3C(C(C(C(O3)C)O)N)O
Properties
Vapour
0mmHg at 25°C
Refractive Index
1.604
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:695.79422g/mol
  • Molecular Formula:C20H19FN4O2
  • Exact Mass:695.351691
  • Monoisotopic Mass:695.351691
  • Complexity:1220
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:8
  • Hydrogen Bond Acceptor Count:14
  • Topological Polar Surface Area:239
  • Heavy Atom Count:49
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:14
  • Defined Bond Stereocenter Count:5
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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  • Fax:0574-87267116
 
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