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(1S,3R,5Z,7E)-24-Oxa-9,10-secocholesta-5,7,10(19)-triene-1,3-diol

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(1S,3R,5Z,7E)-24-Oxa-9,10-secocholesta-5,7,10(19)-triene-1,3-diol
SpectraBase Compound ID BnEGJP1EZX5
InChI InChI=1S/C26H42O3/c1-17(2)29-14-12-18(3)23-10-11-24-20(7-6-13-26(23,24)5)8-9-21-15-22(27)16-25(28)19(21)4/h8-9,17-18,22-25,27-28H,4,6-7,10-16H2,1-3,5H3/b20-8+,21-9-/t18-,22-,23-,24+,25+,26-/m1/s1
InChIKey RGFWWTOYCBXFBQ-VPNMKRJMSA-N
Mol Weight 402.6 g/mol
Molecular Formula C26H42O3
Exact Mass 402.313395 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BBYqybPHKDJ
Name (1S,3R,5Z,7E)-24-oxa-9,10-Secocholesta-5,7,10(19)-triene-1,3-diol
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 402.313395209 u
Formula C26H42O3
InChI InChI=1S/C26H42O3/c1-17(2)29-14-12-18(3)23-10-11-24-20(7-6-13-26(23,24)5)8-9-21-15-22(27)16-25(28)19(21)4/h8-9,17-18,22-25,27-28H,4,6-7,10-16H2,1-3,5H3/b20-8+,21-9-/t18-,22-,23-,24+,25+,26-/m1/s1
InChIKey RGFWWTOYCBXFBQ-VPNMKRJMSA-N
Molecular Weight 402.619 g/mol
SMILES [C@]12([C@](\C(=C\C=C/3C([C@@](O)(C[C@@](C3)(O)[H])[H])=C)CCC1)(CC[C@@]2([C@@](CCOC(C)C)(C)[H])[H])[H])C