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4-(Hydroxymethyl)-1-(1-methylethyl)-3-cyclohexen-1-yl .beta.-D-glucopyranoside, 5ac derivative

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4-(Hydroxymethyl)-1-(1-methylethyl)-3-cyclohexen-1-yl .beta.-D-glucopyranoside, 5ac derivative
SpectraBase Compound ID DmmCwYjTO3L
InChI InChI=1S/C26H38O12/c1-14(2)26(10-8-20(9-11-26)12-32-15(3)27)38-25-24(36-19(7)31)23(35-18(6)30)22(34-17(5)29)21(37-25)13-33-16(4)28/h8,14,21-25H,9-13H2,1-7H3/t21-,22-,23+,24-,25+,26?/m1/s1
InChIKey MWWFYBJUWSBTAN-QVOXPNSCSA-N
Mol Weight 542.6 g/mol
Molecular Formula C26H38O12
Exact Mass 542.236327 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KgGWTHpP3tz
Name 4-(Hydroxymethyl)-1-(1-methylethyl)-3-cyclohexen-1-yl .beta.-D-glucopyranoside, 5ac derivative
Comments Computed using HOSE algorithm
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Exact Mass 542.236326652 u
Formula C26H38O12
InChI InChI=1S/C26H38O12/c1-14(2)26(10-8-20(9-11-26)12-32-15(3)27)38-25-24(36-19(7)31)23(35-18(6)30)22(34-17(5)29)21(37-25)13-33-16(4)28/h8,14,21-25H,9-13H2,1-7H3/t21-,22-,23+,24-,25+,26?/m1/s1
InChIKey MWWFYBJUWSBTAN-QVOXPNSCSA-N
Molecular Weight 542.578 g/mol
SMILES [C@@]1(OC2(CC=C(CC2)COC(C)=O)C(C)C)([C@](OC(=O)C)([C@@](OC(C)=O)([C@](OC(=O)C)([C@](O1)(COC(C)=O)[H])[H])[H])[H])[H]