| SpectraBase Spectrum ID |
3hnHL0Y4w2G |
| Name |
Cholan-24-oic acid, 3-(acetyloxy)-23-(methylthio)-12,21-dioxo-, 1,1-dimethylethyl ester, (3.beta.,5.beta.,20S,23S)- |
| Comments |
Computed using HOSE algorithm |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
548.317160434 u |
| Formula |
C31H48O6S |
| InChI |
InChI=1S/C31H48O6S/c1-18(33)36-21-12-13-30(5)20(15-21)8-9-22-24-11-10-23(31(24,6)27(34)16-25(22)30)19(17-32)14-26(38-7)28(35)37-29(2,3)4/h17,19-26H,8-16H2,1-7H3/t19-,20-,21+,22+,23-,24+,25+,26+,30+,31-/m1/s1 |
| InChIKey |
STRNJZUERUIDDU-JLFHGBKVSA-N |
| Molecular Weight |
548.779 g/mol |
| SMILES |
[C@@]12([C@]([C@@]3(CC[C@]4([C@@]([C@]3(CC2=O)[H])(CC[C@](OC(=O)C)(C4)[H])C)[H])[H])(CC[C@@]1([C@](C[C@@](C(OC(C)(C)C)=O)(SC)[H])(C=O)[H])[H])[H])C |
