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Home> Hot Product Listed P   > Propanenitrile,3-amino-, N-[3-(C11-14-isoalkyloxy)propyl] derivs., C13-rich
1370003-76-1 structure

Propanenitrile,3-amino-, N-[3-(C11-14-isoalkyloxy)propyl] derivs., C13-rich

Iupac Name:methyl (2E)-2-[(8R,9S,10R,13S,14S,17S)-2'-methoxy-2',13-dimethyl-3-oxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-1,3-dioxolane]-4'-ylidene]acetate
CAS No.:1370003-76-1
Molecular Weight:430.541
Molecular Formula:C15H15NO3 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C25H34O6/c1-23-11-9-18-17-8-6-16(26)13-15(17)5-7-19(18)20(23)10-12-25(23)21(14-22(27)28-3)30-24(2,29-4)31-25/h13-14,17-20H,5-12H2,1-4H3/b21-14+/t17-,18+,19+,20-,23-,24?,25+/m0/s1
InChkey
KCQHQCDHFVGNMK-PQUNLUOYSA-N
Canonical Smiles
CC12CCC3C(C1CCC24C(=CC(=O)OC)OC(O4)(C)OC)CCC5=CC(=O)CCC35
Properties
Density
1.31
Boiling Point
263.1°C at 760 mmHg
Computational chemical data
  • Molecular Weight:430.541g/mol
  • Molecular Formula:C15H15NO3
  • Compound Is Canonicalized:True
  • Exact Mass:430.236
  • Monoisotopic Mass:430.236
  • Complexity:860
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:71.1A^2
  • Heavy Atom Count:31
  • Defined Atom Stereocenter Count:6
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB4OAAAAAAAAAAAAAAAAAAAAaIAAAAwYIAAAAAAAGDAAAAAGgAAAAAAD0SAgAICCAAABACI AqDSCAAACAAgIAAACAEAAEgRBBIAIQAiEAAEgAAOIQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAA AA==
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