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7.alpha.-[9-(Acetylthio)nonyl]-3-O-methoxymethylestra-1,3,5(10)-triene-3,16.beta.,17.beta.-triol

View entire compound with spectra: 1 MS (GC)

7.alpha.-[9-(Acetylthio)nonyl]-3-O-methoxymethylestra-1,3,5(10)-triene-3,16.beta.,17.beta.-triol
SpectraBase Compound ID Lls1TDT11yI
InChI InChI=1S/C31H48O5S/c1-21(32)37-16-10-8-6-4-5-7-9-11-22-17-23-18-24(36-20-35-3)12-13-25(23)26-14-15-31(2)27(29(22)26)19-28(33)30(31)34/h12-13,18,22,26-30,33-34H,4-11,14-17,19-20H2,1-3H3/t22-,26-,27+,28+,29-,30+,31+/m1/s1
InChIKey VOSBFLGNKHUUBZ-CFRRVPSWSA-N
Mol Weight 532.8 g/mol
Molecular Formula C31H48O5S
Exact Mass 532.322246 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID Bg30QBzG0L3
Name 7.alpha.-[9-(Acetylthio)nonyl]-3-O-methoxymethylestra-1,3,5(10)-triene-3,16.beta.,17.beta.-triol
Alternate Name(s) Ethanethioic acid S-[9-[(7R,8R,9S,13S,14S,16S,17R)-16,17-dihydroxy-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl]ester S-[9-[(7R,8R,9S,13S,14S,16S,17R)-16,17-dihydroxy-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl]ethanethioate S-[9-[(7R,8R,9S,13S,14S,16S,17R)-3-(methoxymethoxy)-13-methyl-16,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl]ethanethioate S-{9-[(7alpha,16beta,17beta)-16,17-dihydroxy-3-(methoxymethoxy)estra-1,3,5(10)-trien-7-yl]nonyl} ethanethioate S-[9-[(7R,8R,9S,13S,14S,16S,17R)-16,17-dihydroxy-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl] ethanethioate S-[9-[(7R,8R,9S,13S,14S,16S,17R)-3-(methoxymethoxy)-13-methyl-16,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]nonyl] ethanethioate
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Formula C31H48O5S
InChI InChI=1S/C31H48O5S/c1-21(32)37-16-10-8-6-4-5-7-9-11-22-17-23-18-24(36-20-35-3)12-13-25(23)26-14-15-31(2)27(29(22)26)19-28(33)30(31)34/h12-13,18,22,26-30,33-34H,4-11,14-17,19-20H2,1-3H3/t22-,26-,27+,28+,29-,30+,31+/m1/s1
InChIKey VOSBFLGNKHUUBZ-CFRRVPSWSA-N
Molecular Weight 532.780 g/mol
SMILES O[C@]1([C@](C[C@@]2([C@@]1(CC[C@@]1(c3c(C[C@]([C@@]21[H])(CCCCCCCCCSC(=O)C)[H])cc(cc3)OCOC)[H])C)[H])(O)[H])[H]
SPLASH splash10-0ab9-0000900000-0223cbe0394da6b01fc9
Source of Spectrum K-2002-2278-13
Wiley ID 1613182