(5α,16α)-21-{4-[2,6-Di(1-Pyrrolidinyl)-4-Pyrimidinyl]-1-Piperazinyl}-16-Methylpregn-9(11)-Ene-3,20-Dione

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Properties Simple | Detailed

Formula C38H56N6O2
IUPAC Name (5s,8s,10s,13s,14s,16r,17s)-17-[2-[(1s)-4-[2,6-di(pyrrol-1-yl)pyrimidine-1,3-diium-4-yl]-2h-pyrazin-1-yl]acetyl]-10,13,16-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Molecular Mass 628.890 g·mol−1
Heat of Formation -295.2 ± 16.7 kJ·mol−1
Dipole Moment 2.73 ± 1.08 D
Volume 794.19 Å 3
Surface Area 634.05 Å 2
HOMO Energy -8.19 ± 0.55 eV
LUMO Energy 3.77 ± eV
Point Group Symmetry C1
Synonyms
  • (5s,8s,10s,13s,14s,16r,17s)-17-[2-[4-(2,6-di1-pyrrolidinyl-4-pyrimidinyl)-1-piperazinyl]-1-oxoethyl]-10,13,16-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
  • (5s,8s,10s,13s,14s,16r,17s)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
  • (5s,8s,10s,13s,14s,16r,17s)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanoyl]-10,13,16-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
  • pregn-9(11)-ene-3,20-dione, 21-(4-(2,6-di-1-pyrrolidinyl-4-pyrimidinyl)-1-piperazinyl)-16-methyl-, (5alpha,16alpha)-
  • u-87999
CAS Number(s)
  • 177949-23-4
InChIKey WRNMRVBOHSMWSW-WRBMMJCCSA-N
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