(3α,5Beta,12α)-N-{4-[(4-Aminophenyl)Sulfonyl]Phenyl}-3,12-Dihydroxycholan-24-Amide

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Formula C36H50N2O5S
IUPAC Name (4r)-n-[4-(4-aminophenyl)sulfonylphenyl]-4-[(3r,5r,8r,9s,10s,12s,13r,14s,17r)-3,12-dihydroxy-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 622.858 g·mol−1
Heat of Formation -1001.8 ± 16.7 kJ·mol−1
Dipole Moment 11.83 ± 1.08 D
Volume 751.91 Å 3
Surface Area 596.36 Å 2
HOMO Energy -8.79 ± 0.55 eV
LUMO Energy -0.27 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-n-[4-(4-aminophenyl)sulfonylphenyl]-4-[(3r,5r,8r,9s,10s,12s,13r,14s,17r)-3,12-dihydroxy-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-[4-(4-aminophenyl)sulfonylphenyl]-4-[(3r,5r,8r,9s,10s,12s,13r,14s,17r)-3,12-dihydroxy-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
CAS Number(s)
  • 5433-83-0
InChIKey QJEZJOJXTREAEL-MMSRPOPVSA-N
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