| SpectraBase Compound ID | 1kwNMXUFvSZ |
|---|---|
| InChI | InChI=1S/C32H47F3O5/c1-26(2)12-14-31(24(37)38)15-13-30(7)23(18(31)17-26)19(36)16-21-28(5)10-9-22(40-25(39)32(33,34)35)27(3,4)20(28)8-11-29(21,30)6/h18,20-23H,8-17H2,1-7H3,(H,37,38)/t18-,20-,21+,22-,23-,28-,29+,30+,31-/m0/s1 |
| InChIKey | PTWQDRIYWJCJMI-JLPHXPKHSA-N |
| Mol Weight | 568.7 g/mol |
| Molecular Formula | C32H47F3O5 |
| Exact Mass | 568.337559 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | IPiXDuEHls5 |
|---|---|
| Name | 3.beta.-Trifluoroacetoxy-12-oxo-olean-28-oic acid |
| Alternate Name(s) | (4aS,6aR,6bR,8aR,10S,12aR,12bR,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-10-(2,2,2-trifluoroacetoxy)docosahydropicene-4a-carboxylic acid (4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-10-(2,2,2-trifluoro-1-oxoethoxy)-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid (4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-10-(2,2,2-trifluoroacetyl)oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid (4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-14-oxidanylidene-10-[2,2,2-tris(fluoranyl)ethanoyloxy]-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C32H47F3O5 |
| InChI | InChI=1S/C32H47F3O5/c1-26(2)12-14-31(24(37)38)15-13-30(7)23(18(31)17-26)19(36)16-21-28(5)10-9-22(40-25(39)32(33,34)35)27(3,4)20(28)8-11-29(21,30)6/h18,20-23H,8-17H2,1-7H3,(H,37,38)/t18-,20-,21+,22-,23-,28-,29+,30+,31-/m0/s1 |
| InChIKey | PTWQDRIYWJCJMI-JLPHXPKHSA-N |
| Literature Reference DOI | 10.1002/adsc.201100155 |
| Molecular Weight | 568.718 g/mol |
| SMILES | OC([C@@]12CC[C@@]3([C@@]([C@@]1(CC(CC2)(C)C)[H])(C(C[C@]1([C@]3(CC[C@@]2([C@@]1(CC[C@](OC(C(F)(F)F)=O)(C2(C)C)[H])C)[H])C)[H])=O)[H])C)=O |
| SPLASH | splash10-0i29-2691020000-70709319897b9960145b |
| Source of Spectrum | ASC-353-2637/SM5-14 |
| Wiley ID | 1762425 |