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2-[5-[(Phenylsulfonyl)methyl]-1,2-dioxolan-3-yl]-2,3-seco-5.alpha.-cholestan-3-carboxylic acid methyl ester

View entire compound with spectra: 1 MS (GC)

2-[5-[(Phenylsulfonyl)methyl]-1,2-dioxolan-3-yl]-2,3-seco-5.alpha.-cholestan-3-carboxylic acid methyl ester
SpectraBase Compound ID 31zJlKRCYfs
InChI InChI=1S/C37H58O6S/c1-25(2)11-10-12-26(3)32-17-18-33-31-16-15-27(21-35(38)41-6)37(5,34(31)19-20-36(32,33)4)23-28-22-29(43-42-28)24-44(39,40)30-13-8-7-9-14-30/h7-9,13-14,25-29,31-34H,10-12,15-24H2,1-6H3/t26-,27+,28-,29+,31+,32-,33+,34+,36-,37+/m1/s1
InChIKey MPKGOFCJSBJMSN-PTPDYGNGSA-N
Mol Weight 630.9 g/mol
Molecular Formula C37H58O6S
Exact Mass 630.395411 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 7mGdCQTJuTc
Name 2-[5-[(Phenylsulfonyl)methyl]-1,2-dioxolan-3-yl]-2,3-seco-5.alpha.-cholestan-3-carboxylic acid methyl ester
Alternate Name(s) 2-[(3R,3aR,5aS,6S,7S,9aR,9bS)-6-[[(3S,5S)-5-(benzenesulfonylmethyl)-3-dioxolanyl]methyl]-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid methyl ester Methyl 2-[(3R,3aR,5aS,6S,7S,9aR,9bS)-6-[[(3S,5S)-5-(benzenesulfonylmethyl)dioxolan-3-yl]methyl]-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate Methyl 2-[(3R,3aR,5aS,6S,7S,9aR,9bS)-6-[[(3S,5S)-5-(benzenesulfonylmethyl)dioxolan-3-yl]methyl]-3-[(1R)-1,5-dimethylhexyl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate Methyl 2-[(3R,3aR,5aS,6S,7S,9aR,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-6-[[(3S,5S)-5-(phenylsulfonylmethyl)-1,2-dioxolan-3-yl]methyl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]ethanoate
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Formula C37H58O6S
InChI InChI=1S/C37H58O6S/c1-25(2)11-10-12-26(3)32-17-18-33-31-16-15-27(21-35(38)41-6)37(5,34(31)19-20-36(32,33)4)23-28-22-29(43-42-28)24-44(39,40)30-13-8-7-9-14-30/h7-9,13-14,25-29,31-34H,10-12,15-24H2,1-6H3/t26-,27+,28-,29+,31+,32-,33+,34+,36-,37+/m1/s1
InChIKey MPKGOFCJSBJMSN-PTPDYGNGSA-N
Molecular Weight 630.925 g/mol
SMILES C(S(=O)(=O)c1ccccc1)[C@]1(OO[C@@](C[C@@]2([C@@]3([C@@]([C@@]4(CC[C@@]([C@]4(CC3)C)([C@@](CCCC(C)C)(C)[H])[H])[H])([H])CC[C@]2(CC(=O)OC)[H])[H])C)(C1)[H])[H]
SPLASH splash10-0019-0008009000-8cd69ee7d942151176fe
Source of Spectrum J-63-4704-33
Wiley ID 1412112