| SpectraBase Compound ID | ASFUdMkefOY |
|---|---|
| InChI | InChI=1S/C27H42O6/c1-17(28)30-16-27(7)21-9-8-19-14-25(5,23-15-31-24(3,4)33-23)12-13-26(19,6)20(21)10-11-22(27)32-18(2)29/h9,19-20,22-23H,8,10-16H2,1-7H3/t19?,20?,22-,23?,25+,26+,27-/m0/s1 |
| InChIKey | VTPHCXCMCLXUFC-UCRPNQMPSA-N |
| Mol Weight | 462.6 g/mol |
| Molecular Formula | C27H42O6 |
| Exact Mass | 462.298139 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | CQmOrc52sL |
|---|---|
| Name | 3.beta.,18-Diacetoxy-ent-ros-5-ene- 15.beta.,16-acetonide |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 462.298139066 u |
| Formula | C27H42O6 |
| InChI | InChI=1S/C27H42O6/c1-17(28)30-16-27(7)21-9-8-19-14-25(5,23-15-31-24(3,4)33-23)12-13-26(19,6)20(21)10-11-22(27)32-18(2)29/h9,19-20,22-23H,8,10-16H2,1-7H3/t19?,20?,22-,23?,25+,26+,27-/m0/s1 |
| InChIKey | VTPHCXCMCLXUFC-UCRPNQMPSA-N |
| Molecular Weight | 462.627 g/mol |
| SMILES | C1=2[C@@]([C@@](OC(=O)C)(CCC1[C@@]1(CC[C@](CC1CC2)(C1OC(C)(C)OC1)C)C)[H])(COC(=O)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.977577 |