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9,10-Secocholesta-5,7-diene-3,25-diol, (3.beta.,5E,7E,10.alpha.)-

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9,10-Secocholesta-5,7-diene-3,25-diol, (3.beta.,5E,7E,10.alpha.)-
SpectraBase Compound ID LLFjxrC1apX
InChI InChI=1S/C27H46O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,19-20,23-25,28-29H,6-10,13-18H2,1-5H3/b21-11+,22-12+
InChIKey OAEHUEZTKKWVAX-XHQRYOPUSA-N
Mol Weight 402.7 g/mol
Molecular Formula C27H46O2
Exact Mass 402.349781 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Au0FQFmMJQB
Name 9,10-Secocholesta-5,7-diene-3,25-diol, (3.beta.,5E,7E,10.alpha.)-
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 402.349780719 u
Formula C27H46O2
InChI InChI=1S/C27H46O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,19-20,23-25,28-29H,6-10,13-18H2,1-5H3/b21-11+,22-12+
InChIKey OAEHUEZTKKWVAX-XHQRYOPUSA-N
Molecular Weight 402.663 g/mol
SMILES CC12C(\C(=C\C=C\3C(C)CCC(C3)O)CCC1)CCC2C(CCCC(C)(C)O)C