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Home> Hot Product Listed Z   > ZINC14631502
5015-36-1 structure

ZINC14631502

Iupac Name:disodium;[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate
CAS No.:5015-36-1
Molecular Weight:498.419
Molecular Formula:C19H20F2N2O3S (isomer)
Names and Identifiers
Synonyms

3-[(piperidin-4-yl)methoxy]pyridine AJ-65135 AKOS005263752 DA-00775 DTXSID60649878 SCHEMBL2240323

Inchi
InChI=1S/C22H31O8P.2Na/c1-12-8-14-15-5-7-22(26,18(25)11-30-31(27,28)29)21(15,3)10-17(24)19(14)20(2)6-4-13(23)9-16(12)20;;/h4,6,9,12,14-15,17,19,24,26H,5,7-8,10-11H2,1-3H3,(H2,27,28,29);;/q;2*+1/p-2/t12-,14-,15-,17-,19+,20-,21-,22-;;/m0../s1
InChkey
FVKLXKOXTMCACB-VJWYNRERSA-L
Canonical Smiles
CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)COP(=O)([O-])[O-])O.[Na+].[Na+]
Isomers Smiles
C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)
C)O)C)(C(=O)COP(=O)([O-])[O-])O.[Na+].[Na+]
Computational chemical data
  • Molecular Weight:498.419g/mol
  • Molecular Formula:C19H20F2N2O3S
  • Compound Is Canonicalized:True
  • Exact Mass:498.14
  • Monoisotopic Mass:498.14
  • Complexity:909
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:147A^2
  • Heavy Atom Count:33
  • Defined Atom Stereocenter Count:8
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
  • CACTVS Substructure Key Fingerprint: AAADceB4PDIAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACCAAD1SggAICAAAAAxCI QqBSAIIAAAAgAAAICAFAAEgAEBIAAQAAQAAFgAAIAYPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAA AA==
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