2,2',2'',2'''-[{4-[(17α)-3,17-Dihydroxy-19-Norpregna-1,3,5(10)-Trien-20-Yn-21-Yl]-2,6-Pyridinediyl}Bis(Methylenenitrilo)]Tetraacetic Acid

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Properties Simple | Detailed

Formula C35H41N3O10
IUPAC Name 2-[[6-[[bis(carboxymethyl)amino]methyl]-4-[2-[(8r,9s,13s,14s,17s)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]ethynyl]-2-pyridyl]methyl-(carboxymethyl)amino]acetic acid
Molecular Mass 663.714 g·mol−1
Heat of Formation -1530.3 ± 16.7 kJ·mol−1
Dipole Moment 1.23 ± 1.08 D
Volume 772.67 Å 3
Surface Area 601.17 Å 2
HOMO Energy -8.85 ± 0.55 eV
LUMO Energy -0.87 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[[6-[(bis(carboxymethyl)amino)methyl]-4-[2-[(8r,9s,13s,14s,17s)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]ethynyl]-2-pyridyl]methyl-(carboxymethyl)amino]acetic acid
  • 2-[[6-[(bis(carboxymethyl)amino)methyl]-4-[2-[(8r,9s,13s,14s,17s)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]ethynyl]pyridin-2-yl]methyl-(carboxymethyl)amino]acetic acid
  • 2-[[6-[(bis(carboxymethyl)amino)methyl]-4-[2-[(8r,9s,13s,14s,17s)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]ethynyl]pyridin-2-yl]methyl-(carboxymethyl)amino]ethanoic acid
InChIKey ASNZLCSGYOKOKE-MXUGPSOYSA-N
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