(2E)-N-(3',6'-Dihydroxy-3-Oxo-3H-Spiro[2-Benzofuran-1,9'-Xanthen]-5-Yl)-2-[(17E)-3-Hydroxyestra-1,3,5(10)-Trien-17-Ylidene]Hydrazinecarbothioamide

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Properties Simple | Detailed

Formula C39H35N3O6S
IUPAC Name 1-(3',6'-dihydroxy-3-oxo-spiro[isobenzofuran-1,9'-xanthene]-5-yl)-3-[(e)-[(8r,9s,13s,14s)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-ylidene]amino]thiourea
Molecular Mass 673.777 g·mol−1
Heat of Formation -511.4 ± 16.7 kJ·mol−1
Dipole Moment 10.47 ± 1.08 D
Volume 770.29 Å 3
Surface Area 622.62 Å 2
HOMO Energy -8.53 ± 0.55 eV
LUMO Energy 2.01 ± eV
Point Group Symmetry C1
Synonyms
  • 17-fluorescein estrone
  • 3-(3',6'-dihydroxy-3-keto-spiro[isobenzofuran-1,9'-xanthene]-5-yl)-1-[[(8r,9s,13s,14s)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-ylidene]amino]thiourea
  • 3-(3',6'-dihydroxy-3-oxo-5-spiro[isobenzofuran-1,9'-xanthene]yl)-1-[[(8r,9s,13s,14s)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-ylidene]amino]thiourea
  • 3-(3',6'-dihydroxy-3-oxo-spiro[2-benzofuran-1,9'-xanthene]-5-yl)-1-[[(8r,9s,13s,14s)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-ylidene]amino]thiourea
  • 3-(3',6'-dihydroxy-3-oxo-spiro[isobenzofuran-1,9'-xanthene]-5-yl)-1-[[(8r,9s,13s,14s)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-ylidene]amino]thiourea
  • 3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-1-[[(8r,9s,13s,14s)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-ylidene]amino]thiourea
  • estra-1,3,5(10)-trien-17-one, 3-hydroxy-, (((3',6'-dihydroxy-3-oxospiro(isobenzofuran-1(3h),9'-(9h)xanthen)-5-yl)amino)thioxomethyl)hydrazone
  • estrone-17-fluorescein
CAS Number(s)
  • 76841-57-1
InChIKey LCPHNORCKAADNE-PWTOWLQRSA-N
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