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(2S,3R,4E,8E)-2-Amino-1,3-di-o-benzyl-9-methyl-7-(phenylthio)-4,8-octadecadiene-1,3-diol

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

(2S,3R,4E,8E)-2-Amino-1,3-di-o-benzyl-9-methyl-7-(phenylthio)-4,8-octadecadiene-1,3-diol
SpectraBase Compound ID 3MhstpyX1ND
InChI InChI=1S/C39H53NO2S/c1-3-4-5-6-7-8-12-20-33(2)29-37(43-36-25-17-11-18-26-36)27-19-28-39(42-31-35-23-15-10-16-24-35)38(40)32-41-30-34-21-13-9-14-22-34/h9-11,13-19,21-26,28-29,37-39H,3-8,12,20,27,30-32,40H2,1-2H3/b28-19+,33-29+/t37?,38-,39+/m0/s1
InChIKey ZEFMWCYYLILDHX-DLFSRNLISA-N
Mol Weight 599.9 g/mol
Molecular Formula C39H53NO2S
Exact Mass 599.379701 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GpShlgdv1eY
Name (2S,3R,4E,8E)-2-Amino-1,3-di-o-benzyl-9-methyl-7-(phenylthio)-4,8-octadecadiene-1,3-diol
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 599.379701123 u
Formula C39H53NO2S
InChI InChI=1S/C39H53NO2S/c1-3-4-5-6-7-8-12-20-33(2)29-37(43-36-25-17-11-18-26-36)27-19-28-39(42-31-35-23-15-10-16-24-35)38(40)32-41-30-34-21-13-9-14-22-34/h9-11,13-19,21-26,28-29,37-39H,3-8,12,20,27,30-32,40H2,1-2H3/b28-19+,33-29+/t37?,38-,39+/m0/s1
InChIKey ZEFMWCYYLILDHX-DLFSRNLISA-N
Molecular Weight 599.918 g/mol
SMILES C(\C(=C\C(SC=1C=CC=CC1)C\C=C\[C@@](OCC1=CC=CC=C1)([C@@](N)(COCC1=CC=CC=C1)[H])[H])C)CCCCCCCC