| SpectraBase Compound ID | 7VtAWLrpA63 |
|---|---|
| InChI | InChI=1S/C30H48O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-23,31-32,35H,8-17H2,1-6H3,(H,33,34)/t18-,20-,21-,22+,23-,25+,26+,27-,28-,29-,30+/m1/s1 |
| InChIKey | YLHQFGOOMKJFLP-LTFXOGOQSA-N |
| Mol Weight | 488.7 g/mol |
| Molecular Formula | C30H48O5 |
| Exact Mass | 488.350175 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | JGc6kR2PHfq |
|---|---|
| Name | Rotundic acid |
| Alternate Name(s) | (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-methylol-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,10-bis(oxidanyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C30H48O5 |
| InChI | InChI=1S/C30H48O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-23,31-32,35H,8-17H2,1-6H3,(H,33,34)/t18-,20-,21-,22+,23-,25+,26+,27-,28-,29-,30+/m1/s1 |
| InChIKey | YLHQFGOOMKJFLP-LTFXOGOQSA-N |
| Molecular Weight | 488.709 g/mol |
| SMILES | O[C@]1(CC[C@]2([C@@](CC[C@]3([C@]4(C([C@]5([C@@](C(=O)O)(CC4)CC[C@]([C@]5(O)C)(C)[H])[H])=CC[C@]23[H])C)C)([C@@]1(CO)C)[H])C)[H] |
| SPLASH | splash10-0002-0790200000-491dd114037ebbc4b9b5 |
| Source of Spectrum | G4-62-1383-7 |
| Wiley ID | 1608092 |