(3β,20S)-3-(Methylamino)Pregn-5-Ene-18,20-Diol

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Properties Simple | Detailed

Formula C22H37NO2
IUPAC Name (1s)-1-[(3s,8r,9s,10r,13r,14s,17s)-13-(hydroxymethyl)-10-methyl-3-(methylamino)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]ethanol
Molecular Mass 347.535 g·mol−1
Heat of Formation -529.1 ± 16.7 kJ·mol−1
Dipole Moment 2.34 ± 1.08 D
Volume 456.56 Å 3
Surface Area 360.67 Å 2
HOMO Energy -8.88 ± 0.55 eV
LUMO Energy 1.26 ± eV
Point Group Symmetry C1
Synonyms
  • (1s)-1-[(3s,8r,9s,10r,13r,14s,17s)-10-methyl-3-methylamino-13-methylol-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]ethanol
  • (1s)-1-[(3s,8r,9s,10r,13r,14s,17s)-13-(hydroxymethyl)-10-methyl-3-methylamino-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]ethanol
  • paravallarinol
  • pregn-5-ene-18,20-alpha-diol, 3-beta-(methylamino)-
  • pregn-5-ene-18,20-diol, 3-(methylamino)-, (3-beta,20s)-
CAS Number(s)
  • 17083-11-3
InChIKey JASSGIGGJMGBFO-QLPKIABKSA-N
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