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Phenesterin

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

Phenesterin
SpectraBase Compound ID Glyzmm10LWO
InChI InChI=1S/C39H59Cl2NO2/c1-27(2)7-6-8-28(3)34-15-16-35-33-14-11-30-26-32(17-19-38(30,4)36(33)18-20-39(34,35)5)44-37(43)25-29-9-12-31(13-10-29)42(23-21-40)24-22-41/h9-13,27-28,32-36H,6-8,14-26H2,1-5H3
InChIKey SPJCRMJCFSJKDE-UHFFFAOYSA-N
Mol Weight 644.8 g/mol
Molecular Formula C39H59Cl2NO2
Exact Mass 643.392286 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GNS73xpoOOC
Name Phenesterin
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 643.392285542 u
Formula C39H59Cl2NO2
InChI InChI=1S/C39H59Cl2NO2/c1-27(2)7-6-8-28(3)34-15-16-35-33-14-11-30-26-32(17-19-38(30,4)36(33)18-20-39(34,35)5)44-37(43)25-29-9-12-31(13-10-29)42(23-21-40)24-22-41/h9-13,27-28,32-36H,6-8,14-26H2,1-5H3
InChIKey SPJCRMJCFSJKDE-UHFFFAOYSA-N
Molecular Weight 644.812 g/mol
SMILES CC(C)CCC[C@@](C)([C@@]1([C@@]2(C)CC[C@@]3([C@@]4(C)CC[C@@](CC4=CC[C@]3([C@]2([H])CC1)[H])(OC(=O)CC1=CC=C(N(CCCl)CCCl)C=C1)[H])[H])[H])[H]