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(5R,5'R)-Capsorubone

View entire compound with spectra: 1 MS (GC)

(5R,5'R)-Capsorubone
SpectraBase Compound ID EBet3HjBv4S
InChI InChI=1S/C40H52O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t39-,40-/m0/s1
InChIKey YOYRSOYUXNJBMN-ILICKDFISA-N
Mol Weight 596.9 g/mol
Molecular Formula C40H52O4
Exact Mass 596.38656 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID LLQl40j9FtE
Name (5R,5'R)-Capsorubone
Alternate Name(s) (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-1,20-bis((R)-1,2,2-trimethyl-4-oxocyclopentyl)icosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C40H52O4
InChI InChI=1S/C40H52O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t39-,40-/m0/s1
InChIKey YOYRSOYUXNJBMN-ILICKDFISA-N
Literature Reference DOI 10.1002/hlca.19830660706
Molecular Weight 596.852 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(CC1(C)C)=O)C)C)C)C)C)(=O)[C@@]1(CC(CC1(C)C)=O)C
SPLASH splash10-052f-8900000000-c58205352ca6a96d9372
Source of Spectrum H-66-1957-4
Wiley ID 1797627