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(2R,5R,2'R,5'R)-Isocapsorubin-diacetate

View entire compound with spectra: 1 MS (GC)

(2R,5R,2'R,5'R)-Isocapsorubin-diacetate
SpectraBase Compound ID 7MLn6Iv3ywR
InChI InChI=1S/C44H60O6/c1-31(19-15-21-33(3)23-25-37(47)43(11)29-27-39(41(43,7)8)49-35(5)45)17-13-14-18-32(2)20-16-22-34(4)24-26-38(48)44(12)30-28-40(42(44,9)10)50-36(6)46/h13-26,39-40H,27-30H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,31-17+,32-18+,33-21+,34-22+/t39-,40-,43+,44+/m1/s1
InChIKey XQZOUHRQIJYNNH-OLVMVJIXSA-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 AKYV7hznWQd
Name (2R,5R,2'R,5'R)-Isocapsorubin-diacetate
Alternate Name(s) 2,2'-Di-O-acetylisocapsorubin (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(2,2,3-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)23-25-37(47)43(11)29-27-39(41(43,7)8)49-35(5)45)17-13-14-18-32(2)20-16-22-34(4)24-26-38(48)44(12)30-28-40(42(44,9)10)50-36(6)46/h13-26,39-40H,27-30H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,31-17+,32-18+,33-21+,34-22+/t39-,40-,43+,44+/m1/s1
InChIKey XQZOUHRQIJYNNH-OLVMVJIXSA-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(CC[C@](C1(C)C)(OC(C)=O)[H])C)C)C)C)C)(=O)[C@@]1(CC[C@](C1(C)C)(OC(C)=O)[H])C
SPLASH splash10-056u-3900000000-0a2efe406230c4b20ddf
Source of Spectrum H-66-1955-22b
Wiley ID 1797622