| SpectraBase Compound ID | 700Xip9Ft4A |
|---|---|
| InChI | InChI=1S/C27H40O5/c1-15(28)32-17-12-20-26(5)11-8-18-24(2,3)9-7-10-25(18,4)19(26)13-21(29)27(20,6)22-16(17)14-31-23(22)30/h17-21,29H,7-14H2,1-6H3/t17-,18-,19+,20-,21+,25-,26+,27+/m0/s1 |
| InChIKey | LOCDSBKFSVHNIV-XPSVZDKBSA-N |
| Mol Weight | 444.6 g/mol |
| Molecular Formula | C27H40O5 |
| Exact Mass | 444.287574 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | B3kD50Wd5jL |
|---|---|
| Name | 16-Acetoxy-scalarolide |
| Alternate Name(s) | acetic acid [(4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e]isobenzofuran-4-yl] ester [(4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-4-yl] acetate [(4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e]isobenzofuran-4-yl] acetate [(4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-5b,8,8,11a,13a-pentamethyl-13-oxidanyl-1-oxidanylidene-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-4-yl] ethanoate |
| Comments | Less than 3 mono-isotopic peaks |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C27H40O5 |
| InChI | InChI=1S/C27H40O5/c1-15(28)32-17-12-20-26(5)11-8-18-24(2,3)9-7-10-25(18,4)19(26)13-21(29)27(20,6)22-16(17)14-31-23(22)30/h17-21,29H,7-14H2,1-6H3/t17-,18-,19+,20-,21+,25-,26+,27+/m0/s1 |
| InChIKey | LOCDSBKFSVHNIV-XPSVZDKBSA-N |
| Molecular Weight | 444.612 g/mol |
| SMILES | O[C@]1([C@@]2(C3=C(COC3=O)[C@](C[C@]2([C@@]2(CC[C@@]3([C@@]([C@]2(C1)[H])(CCCC3(C)C)C)[H])C)[H])(OC(=O)C)[H])C)[H] |
| SPLASH | splash10-001i-0009200000-7e565bd450f7440cc7cc |
| Source of Spectrum | G4-63-1372-4 |
| Wiley ID | 1608632 |