(1R,2S,3R,5Z,7E)-17-{(1S)-1-[(2-Ethyl-2-Hydroxybutyl)Sulfanyl]Ethyl}-2-(2-Hydroxyethoxy)-9,10-Secoestra-5,7,16-Triene-1,3-Diol

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Properties Simple | Detailed

Formula C28H46O5S
IUPAC Name (1r,3r)-5-[(2e)-2-[(3as,7as)-1-[(1s)-1-(2-ethyl-2-hydroxy-butyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3h-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexane-1,3-diol
Molecular Mass 494.727 g·mol−1
Heat of Formation -1031.5 ± 16.7 kJ·mol−1
Dipole Moment 5.83 ± 1.08 D
Volume 640.87 Å 3
Surface Area 513.97 Å 2
HOMO Energy -8.31 ± 0.55 eV
LUMO Energy 3.19 ± eV
Point Group Symmetry C1
InChIKey DUIYWCMQVXJTIP-YYDWSLPPSA-N
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Elements H C S O