(3α,5Beta,7Beta,8Xi,12α)-3,12-Dihydroxy-7-[(3-Isothiocyanatobenzoyl)Amino]Cholan-24-Oic Acid

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Formula C32H44N2O5S
IUPAC Name (4r)-4-[(3r,5r,7s,8r,9s,10s,12s,13r,14s,17r)-3,12-dihydroxy-7-[(3-isothiocyanatobenzene-2,4,5,6-tetraide-1-carbonyl)amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoate
Molecular Mass 568.767 g·mol−1
Heat of Formation 485.9 ± 16.7 kJ·mol−1
Dipole Moment 11.52 ± 1.08 D
Volume 675.56 Å 3
Surface Area 505.82 Å 2
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(3r,5r,7s,8r,9s,10s,12s,13r,14s,17r)-3,12-dihydroxy-7-[(3-isothiocyanatobenzoyl)amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoic acid
  • (4r)-4-[(3r,5r,7s,8r,9s,10s,12s,13r,14s,17r)-3,12-dihydroxy-7-[(3-isothiocyanatobenzoyl)amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]valeric acid
  • (4r)-4-[(3r,5r,7s,8r,9s,10s,12s,13r,14s,17r)-3,12-dihydroxy-7-[(3-isothiocyanatophenyl)carbonylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoic acid
  • (4r)-4-[(3r,5r,7s,8r,9s,10s,12s,13r,14s,17r)-3,12-dihydroxy-7-[[(3-isothiocyanatophenyl)-oxomethyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoic acid
InChIKey RUKICQBZJKXNPT-CZUIJMFGSA-N
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