| SpectraBase Compound ID | 1JdAhORWMSv |
|---|---|
| InChI | InChI=1S/C30H48O3/c1-25(2)16-17-27(5)18(23(25)31)10-13-28(6)20(27)8-9-21-29(28,7)14-11-19-26(3,4)22-12-15-30(19,21)24(32)33-22/h18-23,31H,8-17H2,1-7H3/t18-,19-,20+,21-,22-,23?,27-,28+,29+,30+/m0/s1 |
| InChIKey | PVANKMHCCCUCAQ-IBRPVJAUSA-N |
| Mol Weight | 456.7 g/mol |
| Molecular Formula | C30H48O3 |
| Exact Mass | 456.360345 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | DwH5PmWIhPP |
|---|---|
| Name | 1H-3,14B-(Epoxymethano)picene, 29,30-dinorgammaceran-25-oic acid deriv. |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 456.360345403 u |
| Formula | C30H48O3 |
| InChI | InChI=1S/C30H48O3/c1-25(2)16-17-27(5)18(23(25)31)10-13-28(6)20(27)8-9-21-29(28,7)14-11-19-26(3,4)22-12-15-30(19,21)24(32)33-22/h18-23,31H,8-17H2,1-7H3/t18-,19-,20+,21-,22-,23?,27-,28+,29+,30+/m0/s1 |
| InChIKey | PVANKMHCCCUCAQ-IBRPVJAUSA-N |
| Molecular Weight | 456.711 g/mol |
| SMILES | [C@@]123C(O[C@@](CC3)(C([C@@]1(CC[C@@]1([C@@]2(CC[C@@]2([C@@]3([C@@](C(O)C(CC3)(C)C)([H])CC[C@@]12C)C)[H])[H])C)[H])(C)C)[H])=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.820143 |