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(3R,5R,3'R,5'R)-Epicapsorubin-diacetate

View entire compound with spectra: 1 MS (GC)

(3R,5R,3'R,5'R)-Epicapsorubin-diacetate
SpectraBase Compound ID 8bM5NTOXTNu
InChI InChI=1S/C44H60O6/c1-31(19-15-21-33(3)23-25-39(47)43(11)29-37(49-35(5)45)27-41(43,7)8)17-13-14-18-32(2)20-16-22-34(4)24-26-40(48)44(12)30-38(50-36(6)46)28-42(44,9)10/h13-26,37-38H,27-30H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,31-17+,32-18+,33-21+,34-22+/t37-,38-,43+,44+/m1/s1
InChIKey LTRTXCGOCTYOKE-WXOMEUHTSA-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 DynkdmSQrmr
Name (3R,5R,3'R,5'R)-Epicapsorubin-diacetate
Alternate Name(s) 3,3'-Di-O-acetylrpicapsorubin (1R,1'R,3R,3'R)-((2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioyl)bis(3,4,4-trimethylcyclopentane-3,1-diyl) diacetate
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C44H60O6
InChI InChI=1S/C44H60O6/c1-31(19-15-21-33(3)23-25-39(47)43(11)29-37(49-35(5)45)27-41(43,7)8)17-13-14-18-32(2)20-16-22-34(4)24-26-40(48)44(12)30-38(50-36(6)46)28-42(44,9)10/h13-26,37-38H,27-30H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,31-17+,32-18+,33-21+,34-22+/t37-,38-,43+,44+/m1/s1
InChIKey LTRTXCGOCTYOKE-WXOMEUHTSA-N
Literature Reference DOI 10.1002/hlca.19830660706
Molecular Weight 684.958 g/mol
SMILES C(\C=C\C(=C\C=C\C(=C\C=C\C=C\(\C=C\C=C\(\C=C\C(=O)[C@@]1(C[C@@](CC1(C)C)(OC(C)=O)[H])C)C)C)C)C)(=O)[C@@]1(C[C@@](CC1(C)C)(OC(C)=O)[H])C
SPLASH splash10-0a4i-2900000000-920fd0abcf282d688069
Source of Spectrum H-66-1954-21b
Wiley ID 1797620