| SpectraBase Compound ID | 4arCIKlI7vy |
|---|---|
| InChI | InChI=1S/C27H42O6/c1-14-5-10-27(32-13-14)15(2)21-20(33-27)11-18-16-6-9-26(31)12-19(28)22(29)23(30)25(26,4)17(16)7-8-24(18,21)3/h15-23,28-31H,1,5-13H2,2-4H3/t15-,16+,17-,18-,19+,20-,21-,22+,23+,24-,25-,26-,27+/m0/s1 |
| InChIKey | QJHBFAPCBZSCME-UASLHZFFSA-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 | 59oY4KO2mE4 |
|---|---|
| Name | Tupichigenin-A;(20S,22R)-spirost-25(27)-ene-1-beta,2-beta,3-beta,5-beta-tetraol |
| 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/c1-14-5-10-27(32-13-14)15(2)21-20(33-27)11-18-16-6-9-26(31)12-19(28)22(29)23(30)25(26,4)17(16)7-8-24(18,21)3/h15-23,28-31H,1,5-13H2,2-4H3/t15-,16+,17-,18-,19+,20-,21-,22+,23+,24-,25-,26-,27+/m0/s1 |
| InChIKey | QJHBFAPCBZSCME-UASLHZFFSA-N |
| Molecular Weight | 462.627 g/mol |
| SMILES | [C@]1(O)([C@@]([C@](O)(C[C@@]2(O)CC[C@@]3([C@@]([C@@]12C)(CC[C@]1([C@]3(C[C@]2([C@@]1([C@](C)([C@]1(O2)CCC(CO1)=C)[H])[H])[H])[H])C)[H])[H])[H])(O)[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.932743 |