![SONGARICALARIN_A;(1-S,2-R,3-S,3A-R,5-S,6-R,7-S,7A-S)-2-[(2-METHYLBUTANOYL)-OXY]-1-(1-ALPHA-ACETOXYETHYL)-OCTAHYDRO-3,6-BISHYDROXY-](/api/spectrum/KTFLQJhV5KE/structure.png?h=300&w=458 "SONGARICALARIN_A;(1-S,2-R,3-S,3A-R,5-S,6-R,7-S,7A-S)-2-[(2-METHYLBUTANOYL)-OXY]-1-(1-ALPHA-ACETOXYETHYL)-OCTAHYDRO-3,6-BISHYDROXY-")
| SpectraBase Compound ID | 8r9lv4PSwIc |
|---|---|
| InChI | InChI=1S/C28H42O9/c1-9-13(3)11-18(30)36-25-15(5)19-21(22(24(25)32)28(8)12-34-28)20(16(6)35-17(7)29)26(23(19)31)37-27(33)14(4)10-2/h11,14,16,19-26,31-32H,5,9-10,12H2,1-4,6-8H3/b13-11+/t14?,16-,19+,20-,21+,22+,23+,24-,25+,26-,28-/m1/s1 |
| InChIKey | ABZABIRGUJABNL-XNYNQRQHSA-N |
| Mol Weight | 522.6 g/mol |
| Molecular Formula | C28H42O9 |
| Exact Mass | 522.282883 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | KTFLQJhV5KE |
|---|---|
| Name | acetoxyethyl)octahydro-3,6-bishydroxy-4-methylidene-7-[(2S)-2-methyloxiran-2-yl]-1H-inden-5-yl(2E)-3-methylpent-2-enoate |
| Appearance | Colorless plates |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C28H42O9 |
| InChI | InChI=1S/C28H42O9/c1-9-13(3)11-18(30)36-25-15(5)19-21(22(24(25)32)28(8)12-34-28)20(16(6)35-17(7)29)26(23(19)31)37-27(33)14(4)10-2/h11,14,16,19-26,31-32H,5,9-10,12H2,1-4,6-8H3/b13-11+/t14?,16-,19+,20-,21+,22+,23+,24-,25+,26-,28-/m1/s1 |
| InChIKey | ABZABIRGUJABNL-XNYNQRQHSA-N |
| Instrument Name | HP5989A |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/np300532p |
| Molecular Weight | 522.635 g/mol |
| Optical Rotation | [a]D22 = +188 (c = 0.1, CHCl3) |
| Reported Formula | C28H42O9 |
| SMILES | O[C@]1([C@](C([C@]2([C@@]([C@]([C@]([C@]2(O)[H])(OC(C(C)CC)=O)[H])([C@@](C)(OC(C)=O)[H])[H])([C@@]1([C@]1(CO1)C)[H])[H])[H])=C)(OC(=O)\C=C\(CC)C)[H])[H] |
| SPLASH | splash10-0002-9000000000-fc9ad20b026dc4f896b7 |
| Source of Spectrum | G4-76-309-1 |
| Wiley ID | 1854868 |