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2-Phenanthrenecarboxylic acid, 3,4,4a,9,10,10a-hexahydro-7-(1-hydroxy-1-methylethyl)-1,4a-dimethyl-, methyl ester, (4aS-trans)-

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2-Phenanthrenecarboxylic acid, 3,4,4a,9,10,10a-hexahydro-7-(1-hydroxy-1-methylethyl)-1,4a-dimethyl-, methyl ester, (4aS-trans)-
SpectraBase Compound ID 2S8ihpy6mH0
InChI InChI=1S/C21H28O3/c1-13-16(19(22)24-5)10-11-21(4)17(13)8-6-14-12-15(20(2,3)23)7-9-18(14)21/h7,9,12,17,23H,6,8,10-11H2,1-5H3/t17-,21-/m0/s1
InChIKey XYNIRRMXUOEHCW-UWJYYQICSA-N
Mol Weight 328.45 g/mol
Molecular Formula C21H28O3
Exact Mass 328.203845 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4iHjOs4Ok4r
Name 2-Phenanthrenecarboxylic acid, 3,4,4A,9,10,10A-hexahydro-7-(1-hydroxy-1-methylethyl)-1,4A-dimethyl-, methyl ester, (4as-trans)-
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 328.203844759 u
Formula C21H28O3
InChI InChI=1S/C21H28O3/c1-13-16(19(22)24-5)10-11-21(4)17(13)8-6-14-12-15(20(2,3)23)7-9-18(14)21/h7,9,12,17,23H,6,8,10-11H2,1-5H3/t17-,21-/m0/s1
InChIKey XYNIRRMXUOEHCW-UWJYYQICSA-N
Molecular Weight 328.452 g/mol
SMILES [C@@]12([C@](C(C)=C(CC2)C(=O)OC)(CCC2=C1C=CC(C(O)(C)C)=C2)[H])C