4-[(Z)-(3',6'-Dihydroxy-5-Isothiocyanato-3H-Spiro[2-Benzofuran-1,9'-Xanthen]-3-Ylidene)Amino]Estra-1,3,5(10)-Triene-3,17-Diol

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Formula C39H34N2O6S
IUPAC Name (3z)-3-[[(8r,9r,13r,14r,17r)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]imino]-5-isothiocyanato-spiro[isobenzofuran-1,9'-xanthene]-3',6'-diol
Molecular Mass 658.762 g·mol−1
Heat of Formation -533.4 ± 16.7 kJ·mol−1
Dipole Moment 7.22 ± 1.08 D
Volume 737.34 Å 3
Surface Area 584.21 Å 2
HOMO Energy -8.59 ± 0.55 eV
LUMO Energy -1.43 ± eV
Point Group Symmetry C1
InChIKey KBKXIPOFJKAJGG-ZKPWBNFXSA-N
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