(3α,7α,8Xi,9Xi,12α,14Xi,17α,20S)-N-(2-Aminoethyl)-3,7,12-Trihydroxycholan-24-Amide

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Properties Simple | Detailed

Formula C26H42N2O4
IUPAC Name (4r)-n-(cyanomethyl)-4-[(3r,5s,7r,8r,9s,10s,12s,13r,14s,17r)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanamide
Molecular Mass 446.623 g·mol−1
Heat of Formation -1057.2 ± 16.7 kJ·mol−1
Dipole Moment 7.03 ± 1.08 D
Volume 576.63 Å 3
Surface Area 450.82 Å 2
HOMO Energy -9.39 ± 0.55 eV
LUMO Energy 4.46 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-n-(2-aminoethyl)-4-[(3r,5s,7r,8r,9s,10s,12s,13r,14s,17r)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanamide
  • (4r)-n-(2-aminoethyl)-4-[(3r,5s,7r,8r,9s,10s,12s,13r,14s,17r)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]valeramide
InChIKey KEMCGGSAAWVSIG-HZAMXZRMSA-N
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