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Home> Encyclopedia > Hot Product Listed 5   > 5'H-Cholestano[5,6-d]isoxazole (9CI)
54761-87-4 structure

5'H-Cholestano[5,6-d]isoxazole (9CI)

Iupac Name:2-benzoyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CAS No.:54761-87-4
Molecular Weight:306.365
Molecular Formula:C11H9NO3S2 (isomer)
Names and Identifiers
Synonyms

[8aS-[8aa,8bb,11a(S*),11aa,13ab,13ba]]-11-(1,5-Dimethylhexyl)-1,2,3,4,7a,8,8a,8b,9,10,11,11a,12,13,13a,13b-hexadecahydro-11a,13b-dimethylcyclopenta[1,2]phenanthro[8a,9-d]isoxazole Cyclopenta[1,2]phenanthro[8a,9-d]isoxazole,11-(1,5-dimethylhexyl)-1,2,3,4,7a,8,8a,8b,9,10,11,11a,12,13,13a,13b-hexadecahydro-11a,13b-dimethyl-, [8aS-[8aa,8bb,11a(S*),11aa,13ab,13ba]]- Cyclopenta[1,2]phenanthro[8a,9-d]isoxazole,5'H-cholestano[5,6-d]isoxazole deriv.

Inchi
InChI=1S/C19H18N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h1-9,17H,10-13H2
InChkey
XEYCCEDRIDKXEV-UHFFFAOYSA-N
Canonical Smiles
C1CN2C(CN(CC2=O)C(=O)C3=CC=CC=C3)C4=CC=CC=C41
Properties
Refractive Index
1.672
Flash Point
194.7°C
HS Code
2933990090
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:306.365g/mol
  • Molecular Formula:C11H9NO3S2
  • Compound Is Canonicalized:True
  • Exact Mass:306.137
  • Monoisotopic Mass:306.137
  • Complexity:472
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:40.6A^2
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACxQAAAHgAAAAAADCjBmAQwAIMAAACI AiFSEACCAAAkAAAIiAGIBMgIYDKAlTGUIQhghgCIiYcYiICOgAAAAAAQAAAAAAAAACAAAAAAAAAA AA==
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