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2,4,4-Trimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one tetraacetate

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2,4,4-Trimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one tetraacetate
SpectraBase Compound ID Jd4rkPNtkcN
InChI InChI=1S/C27H40O11/c1-14(9-10-20-15(2)21(32)11-12-27(20,7)8)34-26-25(37-19(6)31)24(36-18(5)30)23(35-17(4)29)22(38-26)13-33-16(3)28/h14,22-26H,9-13H2,1-8H3/t14?,22-,23-,24+,25-,26-/m1/s1
InChIKey OUSXMRFRYOWNNP-BJOMHWLYSA-N
Mol Weight 540.6 g/mol
Molecular Formula C27H40O11
Exact Mass 540.257062 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DuoLByTATlh
Name 2,4,4-Trimethyl-3-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one tetraacetate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 540.257062097 u
Formula C27H40O11
InChI InChI=1S/C27H40O11/c1-14(9-10-20-15(2)21(32)11-12-27(20,7)8)34-26-25(37-19(6)31)24(36-18(5)30)23(35-17(4)29)22(38-26)13-33-16(3)28/h14,22-26H,9-13H2,1-8H3/t14?,22-,23-,24+,25-,26-/m1/s1
InChIKey OUSXMRFRYOWNNP-BJOMHWLYSA-N
Molecular Weight 540.606 g/mol
SMILES C1CC(C(=C(C1(C)C)CCC(C)O[C@]1([C@@]([C@]([C@@]([C@](O1)(COC(=O)C)[H])(OC(=O)C)[H])(OC(=O)C)[H])(OC(=O)C)[H])[H])C)=O