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4-[4-Hydroxy-2,6,6-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]butan-2-one pentaacetate

View entire compound with spectra: 1 NMR

4-[4-Hydroxy-2,6,6-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]butan-2-one pentaacetate
SpectraBase Compound ID KH8z8JM0SrD
InChI InChI=1S/C29H42O13/c1-14(30)10-11-21-15(2)24(22(37-17(4)32)12-29(21,8)9)42-28-27(40-20(7)35)26(39-19(6)34)25(38-18(5)33)23(41-28)13-36-16(3)31/h22-28H,10-13H2,1-9H3/t22?,23-,24?,25-,26+,27-,28+/m1/s1
InChIKey NANUABOJCWQCQT-JBBGXGBOSA-N
Mol Weight 598.6 g/mol
Molecular Formula C29H42O13
Exact Mass 598.262541 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DOCEWy7hAmP
Name 4-[4-Hydroxy-2,6,6-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]butan-2-one pentaacetate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 598.262541399 u
Formula C29H42O13
InChI InChI=1S/C29H42O13/c1-14(30)10-11-21-15(2)24(22(37-17(4)32)12-29(21,8)9)42-28-27(40-20(7)35)26(39-19(6)34)25(38-18(5)33)23(41-28)13-36-16(3)31/h22-28H,10-13H2,1-9H3/t22?,23-,24?,25-,26+,27-,28+/m1/s1
InChIKey NANUABOJCWQCQT-JBBGXGBOSA-N
Molecular Weight 598.642 g/mol
SMILES C1C(C(C(=C(C1(C)C)CCC(C)=O)C)O[C@@]1(O[C@@]([C@]([C@@]([C@]1(OC(C)=O)[H])(OC(C)=O)[H])(OC(C)=O)[H])(COC(C)=O)[H])[H])OC(C)=O