2-({(3α,5Beta,7Beta,8Xi,9Xi,12α,14Xi)-3,12-Dihydroxy-7-[(7-Nitro-2,1,3-Benzoxadiazol-4-Yl)Amino]-24-Oxocholan-24-Yl}Amino)Ethanesulfonic Acid

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Formula C32H47N5O9S
IUPAC Name 2-[[(4r)-4-[(3r,5r,7s,8r,9s,10s,12s,13r,14s,17r)-3,12-dihydroxy-10,13-dimethyl-7-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
Molecular Mass 677.809 g·mol−1
Heat of Formation -1123.8 ± 16.7 kJ·mol−1
Dipole Moment 13.04 ± 1.08 D
Volume 781.61 Å 3
Surface Area 606.81 Å 2
HOMO Energy -9.04 ± 0.55 eV
LUMO Energy 1.17 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[[(4r)-4-[(3r,5r,7s,8r,9s,10s,12s,13r,14s,17r)-3,12-dihydroxy-10,13-dimethyl-7-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]-1-oxopentyl]amino]ethanesulfonic acid
  • 2-[[(4r)-4-[(3r,5r,7s,8r,9s,10s,12s,13r,14s,17r)-3,12-dihydroxy-10,13-dimethyl-7-[(7-nitrobenzofurazan-4-yl)amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
InChIKey OPHJSJAUIOZCAY-DGVMTCCVSA-N
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