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Simplexin

View entire compound with spectra: 2 MS (GC)

Simplexin
SpectraBase Compound ID I5qn1O2j1pm
InChI InChI=1S/C30H44O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h14,19-21,23-25,31,33-34H,2,6-13,15-16H2,1,3-5H3/t19?,20?,21?,23-,24?,25?,26-,27?,28-,29?,30+/m1/s1
InChIKey JAQJQYMDHBSCKO-TYBMZZHQSA-N
Mol Weight 532.7 g/mol
Molecular Formula C30H44O8
Exact Mass 532.303618 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID BKm8oPaPhxf
Name Simplexin
Alternate Name(s) 6H-2,8b-epoxyoxireno(6,7)azuleno(5,4-e)-1,3-benzodioxol-6-one, 3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-nonyl-, (2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)- 6H-2,8b-Epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one, 3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-nonyl-, [2S-(2.alpha.,3a.beta.,3b.beta.,3c.beta.,4a.beta.,5.beta.,5a.beta.,8a.alpha.,8b.alpha.,9.alpha.,10a.beta.)]- 6H-2,8b-Epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxole, simplexin deriv. Daphnopsis factor R3 Pimelea factor P1 Wikstrotoxin D [2S-(2.alpha.,3a.beta.,3b.beta.,3c.beta.,4a.beta.,5.beta.,5a.beta.,8a.alpha.,8b.alpha.,9.alpha.,10a.beta.)]-3a,3b,3c,4a,5,5a,8a,9,10,10a-Decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-nonyl-6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one BRN 1673551 CCRIS 707
CAS Registry Number 1404-62-2
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C30H44O8
InChI InChI=1S/C30H44O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h14,19-21,23-25,31,33-34H,2,6-13,15-16H2,1,3-5H3/t19?,20?,21?,23-,24?,25?,26-,27?,28-,29?,30+/m1/s1
InChIKey JAQJQYMDHBSCKO-TYBMZZHQSA-N
Molecular Weight 532.674 g/mol
SMILES OC12C([C@@]34O[C@@]5(O[C@](C4C4C(C2O)(O4)CO)([C@](CC3C)(O5)C(=C)C)[H])CCCCCCCCC)C=C(C1=O)C
SPLASH splash10-052f-9100000000-a55949e8d2cff819ff4c
Source of Spectrum B-32-2504-0
Wiley ID 1403614