(3β,20S)-Pregn-5-Ene-3,20-Diamine

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Properties Simple | Detailed

Formula C21H36N2
IUPAC Name (3s,8s,9s,10r,13s,14s,17s)-17-[(1s)-1-aminoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-amine
Molecular Mass 316.524 g·mol−1
Heat of Formation -169.2 ± 16.7 kJ·mol−1
Dipole Moment 3.75 ± 1.08 D
Volume 430.37 Å 3
Surface Area 339.78 Å 2
HOMO Energy -9.15 ± 0.55 eV
LUMO Energy 1.34 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,8s,9s,10r,13s,14s,17s)-17-[(1s)-1-aminoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-amine
  • [(1s)-1-[(3s,8s,9s,10r,13s,14s,17s)-3-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]ethyl]amine
  • irehdiamine
  • irehdiamine a
  • irehidamine a
  • pregn-5-ene-3,20-diamine, (3-beta,20s)- (9ci)
  • pregn-5-ene-3-beta,20-alpha-diamine
  • pregn-5-ene-3beta,20alpha-diamine
CAS Number(s)
  • 12645-44-2
  • 3614-57-1
InChIKey XDELLWIDOQOKHV-YZXCLFAISA-N
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