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2-Hydroxy-2-(hydroxymethyl)-3-mercapto-2,3,3a,4,5,9,11a-octahydro-8-hydroxy-6,10-dimethyl-3-methylene-2-oxocyclodeca(b)furan-4-yl ester of (3aR-(3aR*,4R*(2S*,3S*),6E,8S*,10E,11aR*))-butanoic acid

View entire compound with spectra: 1 MS (GC)

2-Hydroxy-2-(hydroxymethyl)-3-mercapto-2,3,3a,4,5,9,11a-octahydro-8-hydroxy-6,10-dimethyl-3-methylene-2-oxocyclodeca(b)furan-4-yl ester of (3aR-(3aR*,4R*(2S*,3S*),6E,8S*,10E,11aR*))-butanoic acid
SpectraBase Compound ID KxTFAmqSTf4
InChI InChI=1S/C20H28O7S/c1-10-5-14(22)6-11(2)8-16(17-12(3)18(23)26-15(17)7-10)27-19(24)20(25,9-21)13(4)28/h6-7,13-17,21-22,25,28H,3,5,8-9H2,1-2,4H3/b10-7-,11-6-/t13?,14?,15?,16?,17-,20?/m1/s1
InChIKey VLJMGJBBVNUYSJ-HNGXTOJFSA-N
Mol Weight 412.5 g/mol
Molecular Formula C20H28O7S
Exact Mass 412.155574 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 6RKrZXyOC9p
Name 2-Hydroxy-2-(hydroxymethyl)-3-mercapto-2,3,3a,4,5,9,11a-octahydro-8-hydroxy-6,10-dimethyl-3-methylene-2-oxocyclodeca(b)furan-4-yl ester of (3aR-(3aR*,4R*(2S*,3S*),6E,8S*,10E,11aR*))-butanoic acid
CAS Registry Number 72229-36-8
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C20H28O7S
InChI InChI=1S/C20H28O7S/c1-10-5-14(22)6-11(2)8-16(17-12(3)18(23)26-15(17)7-10)27-19(24)20(25,9-21)13(4)28/h6-7,13-17,21-22,25,28H,3,5,8-9H2,1-2,4H3/b10-7-,11-6-/t13?,14?,15?,16?,17-,20?/m1/s1
InChIKey VLJMGJBBVNUYSJ-HNGXTOJFSA-N
Molecular Weight 412.497 g/mol
SMILES OC1C\C(=C/C2[C@](C(OC(C(C(C)S)(CO)O)=O)C\C(=C/1)C)(C(C(O2)=O)=C)[H])C
SPLASH splash10-0ik9-0970000000-5a6641edfbb6362cbe25
Source of Spectrum J-45-492-0
Synonyms 2-Hydroxy-2-(hydroxymethyl)-3-mercaptobutanoic acid[(6Z,10Z)-8-hydroxy-6,10-dimethyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl]ester 2-Hydroxy-3-mercapto-2-methylol-butyric acid[(6Z,10Z)-8-hydroxy-2-keto-6,10-dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl]ester 8-Hydroxy-6,10-dimethyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl 2-hydroxy-2-(hydroxymethyl)-3-sulfanylbutanoate Em4-from florida state university [(6Z,10Z)-6,10-dimethyl-3-methylidene-8-oxidanyl-2-oxidanylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl]2-(hydroxymethyl)-2-oxidanyl-3-sulfanyl-butanoate [(6Z,10Z)-8-hydroxy-6,10-dimethyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl]2-hydroxy-2-(hydroxymethyl)-3-sulfanyl-butanoate [(6Z,10Z)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl]2-hydroxy-2-(hydroxymethyl)-3-sulfanylbutanoate 2-Hydroxy-2-(hydroxymethyl)-3-mercaptobutanoic acid [(6Z,10Z)-8-hydroxy-6,10-dimethyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] ester [(6Z,10Z)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-hydroxy-2-(hydroxymethyl)-3-sulfanylbutanoate [(6Z,10Z)-8-hydroxy-6,10-dimethyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-hydroxy-2-(hydroxymethyl)-3-sulfanyl-butanoate [(6Z,10Z)-6,10-dimethyl-3-methylidene-8-oxidanyl-2-oxidanylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)-2-oxidanyl-3-sulfanyl-butanoate NSC 321473
Wiley ID 1374344