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Home> Hot Product Listed B   > BIONET1_004880
28840-96-2 structure

BIONET1_004880

Iupac Name:(8R,9S,10R,13R,14S)-12-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,
16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CAS No.:28840-96-2
Molecular Weight:300.39206
Molecular Formula:C10H9N3O4 (isomer)
Names and Identifiers
Synonyms

4-(4-heptylphenyl)-2-methyl-5-oxo-5h-indeno[1,2-b]pyridine-3-carbonitrile 4-(4-heptylphenyl)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carbonitrile 4T-0296 AC1MSKUU AKOS005093362 HMS582P22 KS-00001WYS MCULE-1052510235 mfcd03012571 MOLPORT-002-869-867 ZINC100916127

Inchi
InChI=1/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(21)19(14,2)17(22)10-15(13)18/h7-9,13-15,17,22H,3-6,10H2,1-2H3/t13-,14-,15-,17?,18-,19-/m0/s1
Canonical Smiles
CC12C=CC(=O)C=C1CCC3C2CC(C4(C3CCC4=O)C)O
Isomers Smiles
C[C@]12C=CC(=O)C=C1CC[C@@H]3[C@@H]2CC([C@]4([C@H]3CCC4=O)C)O
Properties
Vapour
3.46E-11mmHg at 25°C
Refractive Index
1.587
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:300.39206g/mol
  • Molecular Formula:C10H9N3O4
  • Exact Mass:300.172545
  • Monoisotopic Mass:300.172545
  • Complexity:616
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:54.4
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:5
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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