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Home> Hot Product Listed N   > nsc309698
118371-41-8 structure

nsc309698

Iupac Name:10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CAS No.:118371-41-8
Molecular Weight:274.44100
Molecular Formula:C25H26N4O2S2 (isomer)
Names and Identifiers
Synonyms

3-bromo-3-chloro-thietane 1,1-dioxide 3-bromo-3-chlorothietane 1,1-dioxide AC1L70QS nsc-309698 ZINC1731946

Inchi
InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13,15-17H,3-12H2,1-2H3
InChkey
VMNRNUNYBVFVQI-UHFFFAOYSA-N
Canonical Smiles
CC12CCCC1C3CCC4CC(=O)CCC4(C3CC2)C
Properties
Melting Point
103-104ºC
Vapour
1.27E-05mmHg at 25°C
Refractive Index
1.517
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:274.44100g/mol
  • Molecular Formula:C25H26N4O2S2
  • Compound Is Canonicalized:True
  • Exact Mass:274.23
  • Monoisotopic Mass:274.23
  • Complexity:428
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:17.1A^2
  • Heavy Atom Count:20
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:6
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAAAI AIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCPgAAAAAAAAACAAAQAACAAAAAACAAA AA==
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