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(1R,4R,5R,8R,9S,3R)-4-Methyl-5-(6-methylheptan-2-yl)-13-(4-iodobut-3-enyl)tricyclo[7.6.0.0(4,8)]pentadec-11-en-9-ol isomer

View entire compound with spectra: 1 MS (GC)

(1R,4R,5R,8R,9S,3R)-4-Methyl-5-(6-methylheptan-2-yl)-13-(4-iodobut-3-enyl)tricyclo[7.6.0.0(4,8)]pentadec-11-en-9-ol isomer
SpectraBase Compound ID IRzK1dm5uoW
InChI InChI=1S/C28H47IO/c1-21(2)9-7-10-22(3)25-15-16-26-27(25,4)19-17-24-14-13-23(11-5-6-20-29)12-8-18-28(24,26)30/h6,8,12,20-26,30H,5,7,9-11,13-19H2,1-4H3/b12-8-,20-6+/t22?,23-,24-,25-,26-,27-,28+/m1/s1
InChIKey YNBUBMDOVDYNTF-KKPCEQTFSA-N
Mol Weight 526.6 g/mol
Molecular Formula C28H47IO
Exact Mass 526.267161 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 1onpt1zwmHt
Name (1R,4R,5R,8R,9S,3R)-4-Methyl-5-(6-methylheptan-2-yl)-13-(4-iodobut-3-enyl)tricyclo[7.6.0.0(4,8)]pentadec-11-en-9-ol isomer
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Formula C28H47IO
InChI InChI=1S/C28H47IO/c1-21(2)9-7-10-22(3)25-15-16-26-27(25,4)19-17-24-14-13-23(11-5-6-20-29)12-8-18-28(24,26)30/h6,8,12,20-26,30H,5,7,9-11,13-19H2,1-4H3/b12-8-,20-6+/t22?,23-,24-,25-,26-,27-,28+/m1/s1
InChIKey YNBUBMDOVDYNTF-KKPCEQTFSA-N
Molecular Weight 526.587 g/mol
SMILES O[C@@]12[C@]3([C@@]([C@](CC3)(C(CCCC(C)C)C)[H])(CC[C@]2(CC[C@@](CC\C=C\I)([H])\C=C/C1)[H])C)[H]
SPLASH splash10-053r-0009080000-4a1f9a4006cec8f38b4e
Source of Spectrum F-70-8290-34
Synonyms (3R,3aR,5aR,8R,11aS,11bR)-3-[(1R)-1,5-dimethylhexyl]-8-[(3E)-4-iodo-3-butenyl]-3a-methyl-1,2,3,3a,4,5,5a,6,7,8,11,11b-dodecahydro-11aH-cycloocta[e]inden-11a-ol 4-Methyl-5-(6-methylheptan-2-yl)-13-(4-iodobutyl)tricyclo[7.6.0.0(4,8)]pentadec-11-en-9-ol isomer
Wiley ID 1597553