| SpectraBase Compound ID | 5lqvcj4SEE |
|---|---|
| InChI | InChI=1S/C30H48O3/c1-19-20(31)8-9-21-27(19,4)11-10-22-28(21,5)15-17-30(7)23-18-26(3,24(32)33)13-12-25(23,2)14-16-29(22,30)6/h19,21-23H,8-18H2,1-7H3,(H,32,33)/t19-,21+,22-,23+,25+,26+,27+,28-,29+,30-/m0/s1 |
| InChIKey | WHWHDGKOSUKYOV-GDXNDQEESA-N |
| Mol Weight | 456.7 g/mol |
| Molecular Formula | C30H48O3 |
| Exact Mass | 456.360345 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 8eXHVRhUoxD |
|---|---|
| Name | Polpunonic acid |
| Alternate Name(s) | (2R,4aS,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bR)-10-keto-2,4a,6a,6a,8a,9,14a-heptamethyl-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-2-carboxylic acid (2R,4aS,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bR)-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxidanylidene-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-2-carboxylic acid (2R,4aS,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bR)-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-2-carboxylic acid |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C30H48O3 |
| InChI | InChI=1S/C30H48O3/c1-19-20(31)8-9-21-27(19,4)11-10-22-28(21,5)15-17-30(7)23-18-26(3,24(32)33)13-12-25(23,2)14-16-29(22,30)6/h19,21-23H,8-18H2,1-7H3,(H,32,33)/t19-,21+,22-,23+,25+,26+,27+,28-,29+,30-/m0/s1 |
| InChIKey | WHWHDGKOSUKYOV-GDXNDQEESA-N |
| Molecular Weight | 456.711 g/mol |
| SMILES | OC([C@]1(C[C@]2([C@]3([C@@]([C@@]4([C@]([C@@]5(CCC([C@@]([C@]5(CC4)C)(C)[H])=O)[H])(CC3)C)[H])(CC[C@]2(CC1)C)C)C)[H])C)=O |
| SPLASH | splash10-0a4i-0970500000-d5e90729c3f9e4dde1da |
| Source of Spectrum | X2-53-1040-1 |
| Wiley ID | 1603669 |