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Anthraergostatrienol hexahydrobenzoate

View entire compound with spectra: 1 NMR

Anthraergostatrienol hexahydrobenzoate
SpectraBase Compound ID BhTMod4jgaA
InChI InChI=1S/C35H54O2/c1-22(2)23(3)12-13-24(4)32-16-17-33-31-21-27-20-28(37-34(36)26-10-8-7-9-11-26)14-15-29(27)25(5)30(31)18-19-35(32,33)6/h21-24,26,28,32-33H,7-20H2,1-6H3
InChIKey XWFNRLRVAWZUPR-UHFFFAOYSA-N
Mol Weight 506.8 g/mol
Molecular Formula C35H54O2
Exact Mass 506.412381 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3wj546K3RSp
Name Anthraergostatrienol hexahydrobenzoate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 506.412380977 u
Formula C35H54O2
InChI InChI=1S/C35H54O2/c1-22(2)23(3)12-13-24(4)32-16-17-33-31-21-27-20-28(37-34(36)26-10-8-7-9-11-26)14-15-29(27)25(5)30(31)18-19-35(32,33)6/h21-24,26,28,32-33H,7-20H2,1-6H3
InChIKey XWFNRLRVAWZUPR-UHFFFAOYSA-N
Molecular Weight 506.815 g/mol
SMILES C1=C2C(=C(C3=C1CC(CC3)OC(C1CCCCC1)=O)C)CCC1(C2CCC1C(CCC(C(C)C)C)C)C