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(1S,3R,4R)-3-isobutyryl-2-keto-4-methyl-1,5-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)cyclohexanecarboxylic acid methyl ester

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(1S,3R,4R)-3-isobutyryl-2-keto-4-methyl-1,5-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)cyclohexanecarboxylic acid methyl ester
SpectraBase Compound ID 5oHptOdh1DR
InChI InChI=1S/C29H46O4/c1-19(2)12-11-16-28(9)23(14-13-20(3)4)18-29(27(32)33-10,17-15-21(5)6)26(31)24(28)25(30)22(7)8/h12-13,15,22-24H,11,14,16-18H2,1-10H3/t23?,24-,28-,29+/m1/s1
InChIKey QVUJYADKXQKJHK-BXEAEYBJSA-N
Mol Weight 458.7 g/mol
Molecular Formula C29H46O4
Exact Mass 458.33961 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2yHlRPKaHHB
Name (1S,3R,4R)-3-Isobutyryl-2-keto-4-methyl-1,5-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)cyclohexanecarboxylic acid methyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 458.339609957 u
Formula C29H46O4
InChI InChI=1S/C29H46O4/c1-19(2)12-11-16-28(9)23(14-13-20(3)4)18-29(27(32)33-10,17-15-21(5)6)26(31)24(28)25(30)22(7)8/h12-13,15,22-24H,11,14,16-18H2,1-10H3/t23?,24-,28-,29+/m1/s1
InChIKey QVUJYADKXQKJHK-BXEAEYBJSA-N
Molecular Weight 458.683 g/mol
SMILES [C@@]1(C([C@@](C(=O)C(C)C)([C@@](C(C1)CC=C(C)C)(CCC=C(C)C)C)[H])=O)(C(=O)OC)CC=C(C)C