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(3S,5R,3'S,5'R)-Cupsorubin-diacetate

View entire compound with spectra: 1 MS (GC)

(3S,5R,3'S,5'R)-Cupsorubin-diacetate
SpectraBase Compound ID xedeLOGxYr
InChI InChI=1S/C44H60O6/c1-31(19-15-21-33(3)23-25-38(47)43(11)29-40(50-36(6)46)41(7,8)30-43)17-13-14-18-32(2)20-16-22-34(4)24-26-39(48)44(12)28-37(49-35(5)45)27-42(44,9)10/h13-26,37,40H,27-30H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,31-17+,32-18+,33-21+,34-22+/t37-,40+,43+,44-/m0/s1
InChIKey SCQJDNCLUJUWIF-GQYBXHRMSA-N
Mol Weight 685.0 g/mol
Molecular Formula C44H60O6
Exact Mass 684.43899 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 2VjCwoottNk
Name (3S,5R,3'S,5'R)-Cupsorubin-diacetate
Alternate Name(s) 3,3'-Di-O-acetylcupsorubin (1R,4S)-4-((2E,4E,6E,8E,10E,12E,14E,16E,18E)-20-((1R,4S)-4-acetoxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoyl)-2,2,4-trimethylcyclopentyl acetate
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C44H60O6
InChI InChI=1S/C44H60O6/c1-31(19-15-21-33(3)23-25-38(47)43(11)29-40(50-36(6)46)41(7,8)30-43)17-13-14-18-32(2)20-16-22-34(4)24-26-39(48)44(12)28-37(49-35(5)45)27-42(44,9)10/h13-26,37,40H,27-30H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,31-17+,32-18+,33-21+,34-22+/t37-,40+,43+,44-/m0/s1
InChIKey SCQJDNCLUJUWIF-GQYBXHRMSA-N
Literature Reference DOI 10.1002/hlca.19830660706
Molecular Weight 684.958 g/mol
SMILES [C@]1(C(C[C@](C1)(C)C(=O)\C=C\C(=C\C=C\C(=C\C=C\C=C/(C)\C=C\C=C/(C)\C=C\C([C@@]1(C[C@](CC1(C)C)(OC(C)=O)[H])C)=O)C)C)(C)C)(OC(C)=O)[H]
SPLASH splash10-0a4i-3900000000-05a18accb446fecac258
Source of Spectrum H-66-1954-2a
Wiley ID 1797623