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methyl (3a,8x,9x,10x,12a,13x,14x,17x)-3,12-dihydroxycholan-24-oate

ChemSpider ID: 21499836
Molecular Formula: C₂₅H₄₂O₄
Average mass: 406.598999 Da
Monoisotopic mass: 406.308014 Da
Systematic name

Methyl (3β,8ξ,9ξ,10ξ,12β,13ξ,14ξ,17ξ)-3,12-dihydroxycholan-24-oate
SMILES and InChIs

SMILES:

CC(CCC(=O)OC)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C Copied

Std. InChI:

InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15-,16?,17-,18?,19?,20?,21?,22+,24?,25?/m1/s1 Copied

Std. InChIKey:

ZHUOOEGSSFNTNP-CREPXAEPSA-N Copied
Cite this record
CSID:21499836, http://www.chemspider.com/Chemical-Structure.21499836.html (accessed 14:44, May 23, 2013) Copied

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

cholan-24-oic acid, 3,12-dihydroxy-, methyl ester, (3a,8x,9x,10x,12a,13x,14x,17x)-

methyl (3a,8x,9x,10x,12a,13x,14x,17x)-3,12-dihydroxycholan-24-oate

3245-38-3

3245-38-3 [RN]

Methyl deoxycholate

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

Click to predict properties on the Chemicalize site

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