SpectraBase Compound ID | 4ySerSqyi6S |
---|---|
InChI | InChI=1S/C31H52O3/c1-25(2)19-12-16-29(7)20(27(19,5)15-14-23(25)33-9)10-11-21-28(6)17-13-22(32)26(3,4)30(28,8)18-24-31(21,29)34-24/h19-24,32H,10-18H2,1-9H3/t19?,20?,21?,22-,23+,24-,27?,28?,29?,30?,31+/m1/s1 |
InChIKey | ZGSBEYJDHSHKDH-MHJDOURNSA-N |
Mol Weight | 472.8 g/mol |
Molecular Formula | C31H52O3 |
Exact Mass | 472.391646 g/mol |
SpectraBase Spectrum ID | K2DtWUngLSG |
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Name | 14.beta.,15.beta.-Epoxy-3.beta.-methoxyserratan-21.beta.-ol |
Comments | Computed using SmartSpectra Model v1.42 |
Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 472.391645531 u |
Formula | C31H52O3 |
InChI | InChI=1S/C31H52O3/c1-25(2)19-12-16-29(7)20(27(19,5)15-14-23(25)33-9)10-11-21-28(6)17-13-22(32)26(3,4)30(28,8)18-24-31(21,29)34-24/h19-24,32H,10-18H2,1-9H3/t19?,20?,21?,22-,23+,24-,27?,28?,29?,30?,31+/m1/s1 |
InChIKey | ZGSBEYJDHSHKDH-MHJDOURNSA-N |
Molecular Weight | 472.754 g/mol |
SMILES | [C@@]123C4(C(C5(CC[C@@](C(C5CC4)(C)C)(OC)[H])C)CCC2C2(C(C([C@](O)(CC2)[H])(C)C)(C)C[C@]3(O1)[H])C)C |
Spectrum/Structure Validation Score (Vapor Phase IR) | 0.851711 |