| SpectraBase Compound ID | 9pJicqosL3f |
|---|---|
| InChI | InChI=1S/C26H36O6/c1-15(27)32-21-13-26(30)20-6-5-17-12-18(28)8-10-24(17,2)19(20)9-11-25(26,3)23(21)16-4-7-22(29)31-14-16/h4,7,14,17-21,23,28,30H,5-6,8-13H2,1-3H3 |
| InChIKey | VOZHMAYHYHEWBW-UHFFFAOYSA-N |
| Mol Weight | 444.6 g/mol |
| Molecular Formula | C26H36O6 |
| Exact Mass | 444.251189 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 7GcyOHCKIR7 |
|---|---|
| Name | Bufa-20,22-dienolide, 16-(acetyloxy)-3,14-dihydroxy-, (3.beta.,5.beta.,16.beta.)- |
| Alternate Name(s) | 16-(Acetyloxy)-3,14-dihydroxybufa-20,22-dienolide 5.beta.-Bufa-20,22-dienolide, 3.beta.,14,16.beta.-trihydroxy-, 16-acetate Bufa-20,22-dienolide, 16-(acetyloxy)-3,14-dihydroxy-, (3beta,5beta,16beta)- Bufotalin Bufotaline Acetic acid [3,14-dihydroxy-10,13-dimethyl-17-(6-oxo-3-pyranyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] ester [3,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate [10,13-dimethyl-3,14-bis(oxidanyl)-17-(6-oxidanylidenepyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] ethanoate NSC 89596 |
| CAS Registry Number | 471-95-4 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C26H36O6 |
| InChI | InChI=1S/C26H36O6/c1-15(27)32-21-13-26(30)20-6-5-17-12-18(28)8-10-24(17,2)19(20)9-11-25(26,3)23(21)16-4-7-22(29)31-14-16/h4,7,14,17-21,23,28,30H,5-6,8-13H2,1-3H3 |
| InChIKey | VOZHMAYHYHEWBW-UHFFFAOYSA-N |
| Molecular Weight | 444.568 g/mol |
| SMILES | OC12C3C(C4(C(CC(CC4)O)CC3)C)CCC2(C(C(C1)OC(C)=O)C1=COC(C=C1)=O)C |
| SPLASH | splash10-0f8l-4933000000-13ad16300fa5cff3b0cf |
| Source of Spectrum | O-6-49-2 |
| Wiley ID | 60337 |