5'-O-{9-[(16β,17β)-3,17-Dihydroxyestra-1,3,5(10)-Trien-16-Yl]Nonanoyl}Adenosine

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Properties Simple | Detailed

Formula C37H53N5O7
IUPAC Name [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl 9-[(8r,9s,13s,14s,16s,17s)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]nonanoate
Molecular Mass 679.846 g·mol−1
Heat of Formation -1190.2 ± 16.7 kJ·mol−1
Dipole Moment 3.56 ± 1.08 D
Volume 821.22 Å 3
Surface Area 686.17 Å 2
HOMO Energy -8.82 ± 0.55 eV
LUMO Energy 2.36 ± eV
Point Group Symmetry C1
Synonyms
  • 9-[(8r,9s,13s,14s,16s,17s)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]nonanoic acid [(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl ester
  • 9-[(8r,9s,13s,14s,16s,17s)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]pelargonic acid [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl ester
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl 9-[(8r,9s,13s,14s,16s,17s)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]nonanoate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl 9-[(8r,9s,13s,14s,16s,17s)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]nonanoate
  • em-1745
  • hyc
  • o5'-[9-(3,17b-dihydroxy-1,3,5(10)-estratrien-16b-yl)-nonanoyl]adenosine
InChIKey CKSDYJASHNGOOS-KTXOUVACSA-N
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