| SpectraBase Compound ID | 49xVBcr3Uqs |
|---|---|
| InChI | InChI=1S/C30H48O5S/c1-7-36-28(33)13-8-18(2)24-11-12-25-23-10-9-21-16-22(34-19(3)31)14-15-29(21,5)26(23)17-27(30(24,25)6)35-20(4)32/h18,21-27H,7-17H2,1-6H3 |
| InChIKey | NFXKPOMEPFMNSM-UHFFFAOYSA-N |
| Mol Weight | 520.8 g/mol |
| Molecular Formula | C30H48O5S |
| Exact Mass | 520.322246 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | AFQ5I0ZIo4w |
|---|---|
| Name | Cholane-24-thioic acid, 3,12-bis(acetyloxy)-, S-ethyl ester, (3.beta.,5.beta.,12.alpha.)- |
| Alternate Name(s) | 12-(Acetyloxy)-24-(ethylsulfanyl)-24-oxocholan-3-yl acetate Acetic acid [12-acetyloxy-17-[5-(ethylthio)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester [12-acetyloxy-17-(5-ethylsulfanyl-5-oxopentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate [12-acetoxy-17-(4-ethylsulfanyl-1-methyl-4-oxo-butyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate [12-acetyloxy-17-(5-ethylsulfanyl-5-oxidanylidene-pentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate |
| CAS Registry Number | 56052-66-5 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C30H48O5S |
| InChI | InChI=1S/C30H48O5S/c1-7-36-28(33)13-8-18(2)24-11-12-25-23-10-9-21-16-22(34-19(3)31)14-15-29(21,5)26(23)17-27(30(24,25)6)35-20(4)32/h18,21-27H,7-17H2,1-6H3 |
| InChIKey | NFXKPOMEPFMNSM-UHFFFAOYSA-N |
| Molecular Weight | 520.769 g/mol |
| SMILES | CC12C(C3C(CC2OC(C)=O)C2(C)C(CC3)CC(CC2)OC(C)=O)CCC1C(CCC(SCC)=O)C |
| SPLASH | splash10-0a4l-9834000000-c70ac441fe75fedf775c |
| Source of Spectrum | SD-1981-0-0 |
| Wiley ID | 1401994 |