(5Z)-7-[(1R,2R,3R,5S)-2-{[(5-Hydroxy-1-Benzothiophen-3-Yl)Carbonyl]Amino}-6,6-Dimethylbicyclo[3.1.1]Hept-3-Yl]-5-Heptenoic Acid

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Properties Simple | Detailed

Formula C25H31NO4S
IUPAC Name (z)-7-[(1r,2r,3r,5s)-2-[(5-hydroxybenzothiophene-3-carbonyl)amino]-6,6-dimethyl-norpinan-3-yl]hept-5-enoic acid
Molecular Mass 441.583 g·mol−1
Heat of Formation -615.5 ± 16.7 kJ·mol−1
Dipole Moment 4.59 ± 1.08 D
Volume 538.14 Å 3
Surface Area 395.39 Å 2
HOMO Energy -8.61 ± 0.55 eV
LUMO Energy -0.88 ± eV
Point Group Symmetry C1
Synonyms
  • (z)-7-[(1r,2r,3r,5s)-2-[(5-hydroxy-1-benzothiophen-3-yl)carbonylamino]-7,7-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
  • (z)-7-[(1r,2r,3r,5s)-2-[(5-hydroxy1-benzothiophene-3-carbonyl)amino]-7,7-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
  • (z)-7-[(1r,2r,3r,5s)-2-[(5-hydroxybenzothiophene-3-carbonyl)amino]-6,6-dimethyl-norpinan-3-yl]hept-5-enoic acid
  • (z)-7-[(1r,2r,3r,5s)-2-[[(5-hydroxy-3-benzothiophenyl)-oxomethyl]amino]-6,6-dimethyl-3-norpinanyl]hept-5-enoic acid
  • s-5751
InChIKey ZXBHFWFKSIYJEK-VAIANQQOSA-N
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