| SpectraBase Compound ID | 9SOCzsz93Wf |
|---|---|
| InChI | InChI=1S/C30H50O2/c1-18-17-24(32)28(6)15-16-29(7)20(25(28)19(18)2)9-10-22-27(5)13-12-23(31)26(3,4)21(27)11-14-30(22,29)8/h17,19-25,31-32H,9-16H2,1-8H3/t19-,20-,21+,22-,23+,24+,25-,27+,28+,29-,30-/m1/s1 |
| InChIKey | NXPZMHDVGSXPBE-KSSFHQQUSA-N |
| Mol Weight | 442.7 g/mol |
| Molecular Formula | C30H50O2 |
| Exact Mass | 442.381081 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | ChTBuzMkd6Q |
|---|---|
| Name | (3S,4ar,6ar,6ar,6br,8ar,9S,12S,12Ar,14AR,14BR)-4,4,6A,6B,8A,11,12,14B-octamethyl-2,3,4A,5,6,6A,7,8,9,12,12A,13,14,14A-tetradecahydro-1H-picene-3,9-diol |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 442.381080848 u |
| Formula | C30H50O2 |
| InChI | InChI=1S/C30H50O2/c1-18-17-24(32)28(6)15-16-29(7)20(25(28)19(18)2)9-10-22-27(5)13-12-23(31)26(3,4)21(27)11-14-30(22,29)8/h17,19-25,31-32H,9-16H2,1-8H3/t19-,20-,21+,22-,23+,24+,25-,27+,28+,29-,30-/m1/s1 |
| InChIKey | NXPZMHDVGSXPBE-KSSFHQQUSA-N |
| Molecular Weight | 442.728 g/mol |
| SMILES | [C@]12([C@]3([C@]([C@]4(CC[C@@](C([C@@]4(CC3)[H])(C)C)(O)[H])C)([H])CC[C@@]2([C@]2([C@@](C(C)=C[C@@]([C@@]2(CC1)C)(O)[H])(C)[H])[H])[H])C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.865136 |