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[(1R,2R,3S,4R,5R)-2,3,4-triacetoxy-5-[(2S)-2-acetoxy-3-(10-methylhexadecoxy)propoxy]cyclopentyl] 9-methylpentadecanoate
SpectraBase Compound ID 7lNZMCMfz4x
InChI InChI=1S/C49H88O12/c1-9-11-13-23-29-37(3)31-25-19-16-15-17-22-28-34-55-35-43(57-39(5)50)36-56-45-46(58-40(6)51)48(59-41(7)52)49(60-42(8)53)47(45)61-44(54)33-27-21-18-20-26-32-38(4)30-24-14-12-10-2/h37-38,43,45-49H,9-36H2,1-8H3/t37?,38?,43-,45+,46+,47+,48-,49-/m0/s1
InChIKey RMBQSFDLHDHSQX-XAOZGDPDSA-N
Mol Weight 869.2 g/mol
Molecular Formula C49H88O12
Exact Mass 868.627578 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID HptZpBIBHNq
Name [(1R,2R,3S,4R,5R)-2,3,4-triacetoxy-5-[(2S)-2-acetoxy-3-(10-methylhexadecoxy)propoxy]cyclopentyl] 9-methylpentadecanoate
Appearance Colorless oil
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C49H88O12
GC Oven Program Oven temp 300oC, split or splitless injector
InChI InChI=1S/C49H88O12/c1-9-11-13-23-29-37(3)31-25-19-16-15-17-22-28-34-55-35-43(57-39(5)50)36-56-45-46(58-40(6)51)48(59-41(7)52)49(60-42(8)53)47(45)61-44(54)33-27-21-18-20-26-32-38(4)30-24-14-12-10-2/h37-38,43,45-49H,9-36H2,1-8H3/t37?,38?,43-,45+,46+,47+,48-,49-/m0/s1
InChIKey RMBQSFDLHDHSQX-XAOZGDPDSA-N
Instrument Name HewlettPackard 5890
Ionization Type EI
Literature Reference DOI 10.1021/np010498y
Molecular Weight 869.231 g/mol
Optical Rotation [a]D25 = +6.2 (c = 0.6, CHCl3)
Reported Formula C49H88O12
SMILES [C@@]1([C@]([C@@]([C@]([C@@]1(OC(CCCCCCCC(CCCCCC)C)=O)[H])(OC(C)=O)[H])(OC(C)=O)[H])(OC(C)=O)[H])(OC[C@](COCCCCCCCCCC(CCCCCC)C)(OC(C)=O)[H])[H]
SPLASH splash10-0a4i-0059160000-43660619251dc93053d1
Source of Spectrum G4-65-886-4g
Wiley ID 1883685