| SpectraBase Compound ID | 9Q3MYtbacOP |
|---|---|
| InChI | InChI=1S/C31H48O8/c1-17(8-11-28(35)36-7)23-9-10-24-29-25(16-27(31(23,24)6)39-20(4)34)30(5)13-12-22(37-18(2)32)14-21(30)15-26(29)38-19(3)33/h17,21-27,29H,8-16H2,1-7H3/t17?,21?,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 |
| InChIKey | VTBGQCBIQJMJJZ-QRIDNDKDSA-N |
| Mol Weight | 548.7 g/mol |
| Molecular Formula | C31H48O8 |
| Exact Mass | 548.334918 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 70xRwMH3HGY |
|---|---|
| Name | Methyl 3,7,12-tris(acetyloxy)cholan-24-oate |
| CAS Registry Number | 56085-37-1 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C31H48O8 |
| InChI | InChI=1S/C31H48O8/c1-17(8-11-28(35)36-7)23-9-10-24-29-25(16-27(31(23,24)6)39-20(4)34)30(5)13-12-22(37-18(2)32)14-21(30)15-26(29)38-19(3)33/h17,21-27,29H,8-16H2,1-7H3/t17?,21?,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1 |
| InChIKey | VTBGQCBIQJMJJZ-QRIDNDKDSA-N |
| Molecular Weight | 548.717 g/mol |
| SMILES | [C@@]12([C@]([C@@]3([C@@](CC4[C@@]([C@]3(C[C@@]2(OC(=O)C)[H])[H])(CC[C@@](OC(=O)C)(C4)[H])C)(OC(=O)C)[H])[H])(CC[C@@]1(C(CCC(=O)OC)C)[H])[H])C |
| SPLASH | splash10-0w29-0196100000-a1b32832d70915eb4a5e |
| Source of Spectrum | DV-73-575-3 |
| Wiley ID | 1405486 |