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Home> Hot Product Listed A   > AKOS009294027
1199796-29-6 structure

AKOS009294027

Iupac Name:(2S,4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid
CAS No.:1199796-29-6
Molecular Weight:450.66
Molecular Formula:C15H13N5OS3 (isomer)
Names and Identifiers
Synonyms

2-propenamide, n-(2-bromo-4-fluorophenyl)-

Inchi
InChI=1S/C27H46O5/c1-6-17-20-12-16(28)9-10-26(20,4)21-13-22(29)27(5)18(14(2)11-15(3)25(31)32)7-8-19(27)23(21)24(17)30/h14-24,28-30H,6-13H2,1-5H3,(H,31,32)/t14-,15+,16-,17-,18-,19+,20+,21+,22+,23+,24-,26+,27-/m1/s1
InChkey
NPBCMXATLRCCLF-IRRLEISYSA-N
Canonical Smiles
CCC1C2CC(CCC2(C3CC(C4(C(C3C1O)CCC4C(C)CC(C)C(=O)O)C)O)C)O
Properties
Melting Point
150-152℃
Computational chemical data
  • Molecular Weight:450.66g/mol
  • Molecular Formula:C15H13N5OS3
  • Compound Is Canonicalized:True
  • Exact Mass:450.335
  • Monoisotopic Mass:450.335
  • Complexity:710
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:98A^2
  • Heavy Atom Count:32
  • Defined Atom Stereocenter Count:13
  • 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: AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICCAAAAgAI AACQCAAAAAAAAAAAAAEAAAAAEBIAAAAAQAAEAAAAAAGI6PSPgAAAAAAAAADAAAYAADAAAQAACAAA AA==
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