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Benzoic acid, 4-hydroxy-3-methoxy-, 1,2,3,4,4a,6-hexahydro-5-hydroxy-1,1,4a-trimethyl-7-(1-methylethyl)-6 -oxo-3-phenanthrenyl ester, (3S-trans)-

View entire compound with spectra: 1 NMR, and 1 MS (GC)

Benzoic acid, 4-hydroxy-3-methoxy-, 1,2,3,4,4a,6-hexahydro-5-hydroxy-1,1,4a-trimethyl-7-(1-methylethyl)-6 -oxo-3-phenanthrenyl ester, (3S-trans)-
SpectraBase Compound ID Elr6isNXrxQ
InChI InChI=1S/C28H32O6/c1-15(2)19-11-16-8-10-22-27(3,4)13-18(14-28(22,5)23(16)25(31)24(19)30)34-26(32)17-7-9-20(29)21(12-17)33-6/h7-12,15,18,29,31H,13-14H2,1-6H3/t18-,28-/m0/s1
InChIKey SZZZSXSDRALLHH-JMQGSBJISA-N
Mol Weight 464.6 g/mol
Molecular Formula C28H32O6
Exact Mass 464.219889 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1pZl1RRfp82
Name Benzoic acid, 4-hydroxy-3-methoxy-, 1,2,3,4,4A,6-hexahydro-5-hydroxy-1,1,4A-trimethyl-7-(1-methylethyl)-6 -oxo-3-phenanthrenyl ester, (3S-trans)-
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 464.219888744 u
Formula C28H32O6
InChI InChI=1S/C28H32O6/c1-15(2)19-11-16-8-10-22-27(3,4)13-18(14-28(22,5)23(16)25(31)24(19)30)34-26(32)17-7-9-20(29)21(12-17)33-6/h7-12,15,18,29,31H,13-14H2,1-6H3/t18-,28-/m0/s1
InChIKey SZZZSXSDRALLHH-JMQGSBJISA-N
Molecular Weight 464.558 g/mol
SMILES C1=2[C@@]3(C(C(C)(C)C[C@](OC(C=4C=C(OC)C(=CC4)O)=O)(C3)[H])=CC=C1C=C(C(C)C)C(C2O)=O)C