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(E)-3-phenylacrylic acid [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-2,4,5,6-tetraacetoxy-10a-(1-hydroxy-1-methyl-ethyl)-3,5a-dimethyl-9-methylene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-8-yl] ester

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

(E)-3-phenylacrylic acid [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-2,4,5,6-tetraacetoxy-10a-(1-hydroxy-1-methyl-ethyl)-3,5a-dimethyl-9-methylene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-8-yl] ester
SpectraBase Compound ID 7fm5VYnXYhG
InChI InChI=1S/C37H46O11/c1-20-27-18-37(35(7,8)43)19-29(44-22(3)38)21(2)32(37)33(46-24(5)40)34(47-25(6)41)36(27,9)30(45-23(4)39)17-28(20)48-31(42)16-15-26-13-11-10-12-14-26/h10-16,27-30,33-34,43H,1,17-19H2,2-9H3/b16-15+/t27-,28+,29+,30+,33-,34+,36+,37+/m1/s1
InChIKey FGTMAWRUPJWDFN-NRHDFMLESA-N
Mol Weight 666.8 g/mol
Molecular Formula C37H46O11
Exact Mass 666.304012 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 8LX8qjnPN4U
Name Taxuspine J
Alternate Name(s) (E)-3-phenyl-2-propenoic acid [(2S,4R,5R,5aS,6S,8S,9aR,10aS)- 2,4,5,6-tetraacetyloxy- 10a-(2-hydroxypropan-2-yl)- 3,5a-dimethyl- 9-methylene -2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-8-yl] ester[ (2S,4R,5R,5aS,6S,8S,9aR,10aS)-2,4,5,6-tetraacetyloxy-10a- (2-hydroxypropan-2-yl)- 3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-8-yl] (E)-3-phenylprop-2-enoate [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-2,4,5,6-tetraacetoxy-10a-(1-hydroxy-1-methyl-ethyl)-3,5a-dimethyl-9-methylene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-8-yl] (E)-3-phenylprop-2-enoate [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-2,4,5,6-tetraacetyloxy-3,5a-dimethyl-9-methylidene-10a-(2-oxidanylpropan-2-yl)-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-8-yl] (E)-3-phenylprop-2-enoate
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Formula C37H46O11
InChI InChI=1S/C37H46O11/c1-20-27-18-37(35(7,8)43)19-29(44-22(3)38)21(2)32(37)33(46-24(5)40)34(47-25(6)41)36(27,9)30(45-23(4)39)17-28(20)48-31(42)16-15-26-13-11-10-12-14-26/h10-16,27-30,33-34,43H,1,17-19H2,2-9H3/b16-15+/t27-,28+,29+,30+,33-,34+,36+,37+/m1/s1
InChIKey FGTMAWRUPJWDFN-NRHDFMLESA-N
Molecular Weight 666.764 g/mol
SMILES OC([C@]12C([C@]([C@](OC(=O)C)([C@]3([C@](C2)(C([C@](C[C@@]3(OC(=O)C)[H])(OC(\C=C\c2ccccc2)=O)[H])=C)[H])C)[H])(OC(=O)C)[H])=C(C)[C@](C1)(OC(=O)C)[H])(C)C
SPLASH splash10-0089-0981400000-96355b0e38ad998e1d26
Source of Spectrum F-51-5978-5
Wiley ID 792044