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Home> Encyclopedia > Hot Product Listed 2   > 21-Norchol-5-en-24-oicacid, 3b,23-dihydroxy-20-oxo-, methylester (8CI)
862374-11-6 structure

21-Norchol-5-en-24-oicacid, 3b,23-dihydroxy-20-oxo-, methylester (8CI)

Iupac Name:2-(bromomethyl)-1,3-bis(trifluoromethyl)benzene
CAS No.:862374-11-6
EINECS(EC#): 200-584-9
Molecular Weight:307.033
Molecular Formula:C13H23NO3S (isomer)
Names and Identifiers
Synonyms

2-hydroxy-4-[(3s,8s,9s,10r,13s,14s,17s)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid methyl ester A818445 AC1L6LZE AC1Q5YVQ methyl 2-hydroxy-4-[(3s,8s,9s,10r,13s,14s,17s)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]-4-oxobutanoate(non-preferred name) methyl 2-hydroxy-4-[(3s,8s,9s,10r,13s,14s,17s)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]-4-oxobutanoate methyl 4-[(3s,8s,9s,10r,13s,14s,17s)-10,13-dimethyl-3-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-oxidanyl-4-oxidanylidene-butanoate nsc64941 nsc-64941 PL031164

Inchi
InChI=1S/C9H5BrF6/c10-4-5-6(8(11,12)13)2-1-3-7(5)9(14,15)16/h1-3H,4H2
InChkey
ADMLRMMSVUQPRI-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=C(C(=C1)C(F)(F)F)CBr)C(F)(F)F
Properties
Density
1.15
Boiling Point
477.5°C at 760 mmHg
Computational chemical data
  • Molecular Weight:307.033g/mol
  • Molecular Formula:C13H23NO3S
  • Compound Is Canonicalized:True
  • Exact Mass:305.948
  • Monoisotopic Mass:305.948
  • Complexity:211
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:0A^2
  • Heavy Atom Count:16
  • 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: AAADcYBwAcAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGQBAAAABTACAGBAwAIAAAACA AiBCAAACAAAgAAAIiAAAAKgIICKAERCAIAAggAAIiBcAgMAOgAACAAAQAAAAAAQAACAAAAAAAAAA AA==
 
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