| SpectraBase Compound ID | 9B7mcKhshbG |
|---|---|
| InChI | InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)17-25)9-10-22-28(6)12-11-23(32)26(3,4)24(28)21(31)18-30(22,29)8/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22-,23+,24?,27-,28-,29-,30-/m1/s1 |
| InChIKey | JYNBNJRQZZSLPN-ZBPDDQQHSA-N |
| Mol Weight | 442.7 g/mol |
| Molecular Formula | C30H50O2 |
| Exact Mass | 442.381081 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | DM4CRh1yBsM |
|---|---|
| Name | Daturadiol |
| CAS Registry Number | 41498-79-7 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C30H50O2 |
| InChI | InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)17-25)9-10-22-28(6)12-11-23(32)26(3,4)24(28)21(31)18-30(22,29)8/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22-,23+,24?,27-,28-,29-,30-/m1/s1 |
| InChIKey | JYNBNJRQZZSLPN-ZBPDDQQHSA-N |
| Molecular Weight | 442.728 g/mol |
| SMILES | O[C@]1(C2C([C@](CC[C@@]2([C@]2(CC=C3[C@]([C@@]2(C1)C)(CC[C@]1(CCC(C[C@]31[H])(C)C)C)C)[H])C)(O)[H])(C)C)[H] |
| SPLASH | splash10-014i-0090100000-e0428ed809de9da4e550 |
| Source of Spectrum | AJ-57-2494-3 |
| Synonyms | Olean-12-ene-3,6-diol, (3beta,6beta)- |
| Wiley ID | 1385634 |