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(5aR,6R,7S)-6-[(2Z)-2-[(1R,3aR,8aR)-1,4,4,6-tetramethyl-1-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3,3a,6,7,8,8a-hexahydro-2H-azulen-5-ylidene]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-3-one

View entire compound with spectra: 1 MS (GC)

(5aR,6R,7S)-6-[(2Z)-2-[(1R,3aR,8aR)-1,4,4,6-tetramethyl-1-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3,3a,6,7,8,8a-hexahydro-2H-azulen-5-ylidene]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-3-one
SpectraBase Compound ID D6jp0j04tut
InChI InChI=1S/C36H60O8/c1-20-10-11-24-23(14-19-36(24,9)44-31-30(40)29(39)28(38)21(2)42-31)32(3,4)22(20)12-13-25-34(7)17-15-26(37)33(5,6)43-27(34)16-18-35(25,8)41/h12,20-21,23-25,27-31,38-41H,10-11,13-19H2,1-9H3/b22-12-/t20?,21-,23+,24+,25+,27?,28-,29+,30+,31-,34+,35-,36+/m0/s1
InChIKey HNSOBKBOFOVHBX-VLZYQIONSA-N
Mol Weight 620.9 g/mol
Molecular Formula C36H60O8
Exact Mass 620.428819 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 3AeA6cd7POw
Name (5aR,6R,7S)-6-[(2Z)-2-[(1R,3aR,8aR)-1,4,4,6-tetramethyl-1-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3,3a,6,7,8,8a-hexahydro-2H-azulen-5-ylidene]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-3-one
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C36H60O8
InChI InChI=1S/C36H60O8/c1-20-10-11-24-23(14-19-36(24,9)44-31-30(40)29(39)28(38)21(2)42-31)32(3,4)22(20)12-13-25-34(7)17-15-26(37)33(5,6)43-27(34)16-18-35(25,8)41/h12,20-21,23-25,27-31,38-41H,10-11,13-19H2,1-9H3/b22-12-/t20?,21-,23+,24+,25+,27?,28-,29+,30+,31-,34+,35-,36+/m0/s1
InChIKey HNSOBKBOFOVHBX-VLZYQIONSA-N
Molecular Weight 620.868 g/mol
SMILES O[C@]1([C@]([C@](O[C@]2([C@]3([C@](C(\C(=C/C[C@]4([C@](CCC5[C@@]4(CCC(C(O5)(C)C)=O)C)(O)C)[H])C(CC3)C)(C)C)(CC2)[H])[H])C)(O[C@]([C@@]1(O)[H])(C)[H])[H])(O)[H])[H]
SPLASH splash10-0f79-0000904000-74df32362df3e70b129b
Source of Spectrum G4-64-179-7
Synonyms (5aR,6R,7S)-6-[(2Z)-2-[(1R,3aR,8aR)-1,4,4,6-tetramethyl-1-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,3a,6,7,8,8a-hexahydro-2H-azulen-5-ylidene]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-3-one (5aR,6R,7S)-6-[(2Z)-2-[(1R,3aR,8aR)-1,4,4,6-tetramethyl-1-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,3a,6,7,8,8a-hexahydro-2H-azulen-5-ylidene]ethyl]-2,2,5a,7-tetramethyl-7-oxidanyl-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-3-one (5aR,6R,7S)-6-[(2Z)-2-[(1R,3aR,8aR)-1,4,4,6-tetramethyl-1-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-3,3a,6,7,8,8a-hexahydro-2H-azulen-5-ylidene]ethyl]-7-hydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-3-one
Wiley ID 1608765