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Home> Hot Product Listed P   > Pregn-4-en-3-one,18,20-epoxy-20,21-dihydroxy- (9CI)
1421227-52-2 structure

Pregn-4-en-3-one,18,20-epoxy-20,21-dihydroxy- (9CI)

Iupac Name:N-[6-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CAS No.:1421227-52-2
Molecular Weight:569.589
Molecular Formula:C15H9N3O4 (isomer)
Names and Identifiers
Synonyms

(13xi,17xi)-20,21-dihydroxy-18,20-epoxypregn-4-en-3-one (1r,2s,12s,13r)-6-hydroxy-6-(hydroxymethyl)-13-methyl-7-oxapentacyclo[10.8.0.0(2),?.0?,?.0(1)(3),(1)?]icos-17-en-16-one 18,20-Epoxy-20,21-dihydroxypregn-4-en-3-one 1H,9H-Naphth[2',1':4,5]indeno[1,7a-c]furan, pregn-4-en-3-one deriv. AC1L4WB2 AC1Q6P5R Corticosterone,11-deoxy-18-hydroxy-, cyclic 20,18-hemiacetal (6CI) CTK4A2449 PL012149 Pregn-4-ene-3,20-dione,18,21-dihydroxy-, cyclic 20,18-hemiacetal (8CI)

Inchi
InChI=1S/C28H30F3N7O3/c1-37-10-12-38(13-11-37)16-19-4-5-21(14-23(19)28(29,30)31)35-27(40)34-20-6-8-22(9-7-20)41-25-15-24(32-17-33-25)36-26(39)18-2-3-18/h4-9,14-15,17-18H,2-3,10-13,16H2,1H3,(H2,34,35,40)(H,32,33,36,39)
InChkey
KIKOYRNAERIVSJ-UHFFFAOYSA-N
Canonical Smiles
CN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC4=NC=NC(=C4)NC(=O)C5CC5)C(F)(F)F
Properties
Density
0.77
Flash Point
319.7°C
Computational chemical data
  • Molecular Weight:569.589g/mol
  • Molecular Formula:C15H9N3O4
  • Compound Is Canonicalized:True
  • Exact Mass:569.236
  • Monoisotopic Mass:569.236
  • Complexity:877
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:10
  • Topological Polar Surface Area:112A^2
  • Heavy Atom Count:41
  • 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: AAADceB7sYAAAAAAAAAAAAAAGAAAAAAAAAA8eIEAAAAAAAAB0AAAHwAQAAAADQzBmhQ39pfIFACo AidzdACCiCkxIqAJ2CE+bJiMbjLE+duePCju1RvI6CewwIAOiEAAQAAQAAAQgACAACAAAAAAAAAA AA==
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