(2R,3S,4R,5R,2'R,3'S,4'R,5'R)-N,N'-[({(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-Dihydroxy-10,13-Dimethylhexadecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Pentanoyl}Imino)Di-3,1-Propanediyl]Bis(2,3,4,5,6-Pentahydroxyhexanamide)

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Properties Simple | Detailed

Formula C42H75N3O15
IUPAC Name (2r,3s,4r,5r)-n-[3-[[(4r)-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]pentanoyl]-[3-[[(2r,3s,4r,5r)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]propyl]-2,3,4,5,6-pentahydroxy-hexanamide
Molecular Mass 862.056 g·mol−1
Heat of Formation -3267.0 ± 16.7 kJ·mol−1
Dipole Moment 4.89 ± 1.08 D
Volume 1045.24 Å 3
Surface Area 839.87 Å 2
HOMO Energy -9.35 ± 0.55 eV
LUMO Energy 0.75 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,3s,4r,5r)-n-[3-[[(4r)-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]-1-oxopentyl]-[3-[[(2r,3s,4r,5r)-2,3,4,5,6-pentahydroxy-1-oxohexyl]amino]propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide
  • (2r,3s,4r,5r)-n-[3-[[(4r)-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]pentanoyl]-[3-[[(2r,3s,4r,5r)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]propyl]-2,3,4,5,6-pentahydroxy-hexanamide
  • (2r,3s,4r,5r)-n-[3-[[(4r)-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]pentanoyl]-[3-[[(2r,3s,4r,5r)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide
  • cpq
  • deoxy-bigchap
  • n,n-bis(3-d-gluconamidopropyl)deoxycholamide
  • n,n-bis[3-(d-gluconamido)propyl]deoxycholamide
InChIKey OJSUWTDDXLCUFR-HGZMBBKESA-N
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