| SpectraBase Compound ID | KkMgcsR2kk |
|---|---|
| InChI | InChI=1S/C30H48O3/c1-17(2)19-15-21(32)25-28(19,6)13-14-29(7)24-18(9-12-30(25,29)8)27(5)11-10-23(33)26(3,4)22(27)16-20(24)31/h9,17,19-22,24-25,31-32H,10-16H2,1-8H3/t19-,20-,21+,22-,24-,25-,27+,28-,29-,30+/m0/s1 |
| InChIKey | GJCFGYOIXLZELH-LHASHULKSA-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 | eTt65lSJ4P |
|---|---|
| Name | 7.beta.,19.alpha.-dihydroxyarbor-9(11)-en-3-one |
| Alternate Name(s) | Rubiarbonone D |
| Appearance | Colorless needles |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C30H48O3 |
| InChI | InChI=1S/C30H48O3/c1-17(2)19-15-21(32)25-28(19,6)13-14-29(7)24-18(9-12-30(25,29)8)27(5)11-10-23(33)26(3,4)22(27)16-20(24)31/h9,17,19-22,24-25,31-32H,10-16H2,1-8H3/t19-,20-,21+,22-,24-,25-,27+,28-,29-,30+/m0/s1 |
| InChIKey | GJCFGYOIXLZELH-LHASHULKSA-N |
| Instrument Name | VG 70-250S |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/np020038k |
| Molecular Weight | 456.711 g/mol |
| Optical Rotation | [a]D = +94.4 (c = 0.03, CHCl3) |
| Reported Formula | C30H48O3 |
| SMILES | O[C@]1([C@]2([C@@](CC[C@@]3([C@@]2(CC=C2[C@]3([C@](C[C@]3(C(C(CC[C@]23C)=O)(C)C)[H])(O)[H])[H])C)C)([C@@](C1)(C(C)C)[H])C)[H])[H] |
| SPLASH | splash10-007a-2941800000-f1f7bec58d3601042600 |
| Source of Spectrum | G4-65-1286-1 |
| Thin-Layer Chromatography | Rf = 0.07 (C6H6/(i-C3H7)2O, 9:1) |
| Wiley ID | 1883847 |