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Bruceanol F
SpectraBase Compound ID G7CmDREkde4
InChI InChI=1S/C28H36O11/c1-11(2)12(3)8-17(30)39-19-21-27-10-37-28(21,25(35)36-6)23(33)18(31)20(27)26(5)14(9-16(27)38-24(19)34)13(4)7-15(29)22(26)32/h7-8,11,13-14,16,18-21,23,29,31,33H,9-10H2,1-6H3/b12-8+/t13-,14+,16-,18-,19-,20-,21-,23+,26+,27-,28+/m1/s1
InChIKey PCKQDAAUYVCTJJ-XYGKKIDYSA-N
Mol Weight 548.6 g/mol
Molecular Formula C28H36O11
Exact Mass 548.225762 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID CpME6SlLedH
Name Bruceanol F
CAS Registry Number 101910-72-9
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C28H36O11
InChI InChI=1S/C28H36O11/c1-11(2)12(3)8-17(30)39-19-21-27-10-37-28(21,25(35)36-6)23(33)18(31)20(27)26(5)14(9-16(27)38-24(19)34)13(4)7-15(29)22(26)32/h7-8,11,13-14,16,18-21,23,29,31,33H,9-10H2,1-6H3/b12-8+/t13-,14+,16-,18-,19-,20-,21-,23+,26+,27-,28+/m1/s1
InChIKey PCKQDAAUYVCTJJ-XYGKKIDYSA-N
Molecular Weight 548.585 g/mol
SMILES O[C@]1([C@@]([C@@]2([C@]3(C(C(=C[C@]([C@@]3(C[C@@]3([C@@]22[C@]([C@@]1(OC2)C(=O)OC)([C@](C(O3)=O)(OC(\C=C\(C(C)C)C)=O)[H])[H])[H])[H])(C)[H])O)=O)C)[H])(O)[H])[H]
SPLASH splash10-03di-0901000000-810eed242c731a3e90ad
Source of Spectrum AJ-59-3545-7
Synonyms Picras-2-en-21-oic acid, 15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-2,11,12-trihydroxy-1,16-dioxo-, methyl ester, (11beta,12alpha,15beta(E))-
Wiley ID 1405426