(3R,4Ar,5S,6S,6As,10S,10Ar,10Bs)-6-({[2-({3-[4-Azido-3-(~125~I)Iodophenyl]Propanoyl}Amino)Ethyl]Carbamoyl}Oxy)-10,10B-Dihydroxy-3,4A,7,7,10A-Pentamethyl-1-Oxo-3-Vinyldodecahydro-1H-Benzo[F]Chromen-5-Yl Acetate

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Properties Simple | Detailed

Formula C34H46IN5O9
IUPAC Name [(3r,4ar,5s,6s,6as,10s,10ar,10bs)-6-[2-[3-(4-azido-3-iodo-phenyl)propanoylamino]ethylcarbamoyloxy]-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a,8,9,10-hexahydro-2h-benzo[f]chromen-5-yl] acetate
Molecular Mass 793.662 g·mol−1
Heat of Formation -1356.4 ± 16.7 kJ·mol−1
Dipole Moment 5.50 ± 1.08 D
Volume 826.76 Å 3
Surface Area 524.58 Å 2
HOMO Energy -9.09 ± 0.55 eV
LUMO Energy -1.07 ± eV
Point Group Symmetry C1
Synonyms
  • (125i)-6-aipp-fsk
  • 2-(3-(4-azido-3-iodophenyl)propanamido)-n-ethyl-6-(aminocarbonyl)forskolin
  • 6-aipp-fsk
  • 6-aipp-fsk-125i
  • carbamic acid, (2-((3-(4-azido-3-(iodo-125i)phenyl)-1-oxopropyl)amino)ethyl)-, 5-(acetyloxy)-3-ethenyldodecahydro-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-1h-naphtho(2,1-b)pyran-6-yl ester, (3r-(3alpha,4abeta,5beta,6beta,6aalpha,10alpha,10abeta,10balpha))-
  • n-(3-(4-azido-3-iodophenyl)propionamide)-6-aminoethylcarbamylforskolin
CAS Number(s)
  • 136103-68-9
InChIKey QZSIAGIQDOMXEK-UZONJECRSA-N
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