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Methyl 3.alpha.,7.beta.-dihydroxy-5.alpha.-cholanate
SpectraBase Compound ID IziKUZSUBXC
InChI InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16-,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1
InChIKey GRQROVWZGGDYSW-SWRVAOPOSA-N
Mol Weight 406.6 g/mol
Molecular Formula C25H42O4
Exact Mass 406.30831 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID JT2gW4euhYN
Name Methyl 3.alpha.,7.beta.-dihydroxy-5.alpha.-cholanate
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C25H42O4
InChI InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16-,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1
InChIKey GRQROVWZGGDYSW-SWRVAOPOSA-N
Molecular Weight 406.607 g/mol
SMILES O[C@]1(C[C@]2([C@@]([C@]3(CC[C@]4([C@]([C@@]3([C@](C2)(O)[H])[H])(CC[C@@]4([C@@](CCC(=O)OC)(C)[H])[H])[H])C)[H])(CC1)C)[H])[H]
SPLASH splash10-05g0-0049000000-fa0671d784373e40b0e3
Source of Spectrum E1-34-1932-2a
Wiley ID 1710258