| SpectraBase Compound ID | BBDHlUwB296 |
|---|---|
| InChI | InChI=1S/C28H44O2/c1-18(2)19(3)7-8-21(5)25-13-14-26-24(27(30)15-16-28(25,26)6)12-10-22-17-23(29)11-9-20(22)4/h9,11,17-18,21,24-27,29-30H,3,7-8,10,12-16H2,1-2,4-6H3/t21?,24-,25+,26-,27+,28+/m0/s1 |
| InChIKey | GKFHBWBDOADOEV-QEYRBAEMSA-N |
| Mol Weight | 412.7 g/mol |
| Molecular Formula | C28H44O2 |
| Exact Mass | 412.334131 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | GkB6coopZjh |
|---|---|
| Name | Calicoferol C |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C28H44O2 |
| InChI | InChI=1S/C28H44O2/c1-18(2)19(3)7-8-21(5)25-13-14-26-24(27(30)15-16-28(25,26)6)12-10-22-17-23(29)11-9-20(22)4/h9,11,17-18,21,24-27,29-30H,3,7-8,10,12-16H2,1-2,4-6H3/t21?,24-,25+,26-,27+,28+/m0/s1 |
| InChIKey | GKFHBWBDOADOEV-QEYRBAEMSA-N |
| Molecular Weight | 412.658 g/mol |
| SMILES | Oc1ccc(c(CC[C@]2([C@]3([C@](CC[C@]2(O)[H])([C@](CC3)(C(CCC(=C)C(C)C)C)[H])C)[H])[H])c1)C |
| SPLASH | splash10-001i-0902100000-aa4d53dd02e965c9a0ab |
| Source of Spectrum | G4-58-1294-2 |
| Synonyms | (1R,3aS,4S,5R,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-(6-methyl-5-methyleneheptan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-5-ol (1R,3aS,4S,5R,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-5-ol (1R,3aS,4S,5R,7aR)-1-(1,5-dimethyl-4-methylene-hexyl)-4-[2-(5-hydroxy-2-methyl-phenyl)ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-ol (1R,3aS,4S,5R,7aR)-7a-methyl-1-(6-methyl-5-methylidene-heptan-2-yl)-4-[2-(2-methyl-5-oxidanyl-phenyl)ethyl]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol |
| Wiley ID | 1605997 |