![Amarosterol-B [13,14-seco-stigma-9(11),14(15)-diene-3-.alpha.-ol]](/api/spectrum/2ENTN16fxhE/structure.png?h=300&w=458 "Amarosterol-B [13,14-seco-stigma-9(11),14(15)-diene-3-.alpha.-ol]")
| SpectraBase Compound ID | D4h0x7xk7dK |
|---|---|
| InChI | InChI=1S/C29H50O/c1-7-23(20(2)3)13-11-21(4)27-10-8-9-24-14-15-25-19-26(30)17-18-29(25,6)28(24)16-12-22(27)5/h8-9,16,20-27,30H,7,10-15,17-19H2,1-6H3/b9-8+,28-16+/t21-,22+,23?,24?,25?,26-,27?,29+/m1/s1 |
| InChIKey | HKYYLANUJNZBFK-WDKLOZMUSA-N |
| Mol Weight | 414.7 g/mol |
| Molecular Formula | C29H50O |
| Exact Mass | 414.386166 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 2ENTN16fxhE |
|---|---|
| Name | Amarosterol-B [13,14-seco-stigma-9(11),14(15)-diene-3-.alpha.-ol] |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 414.386166229 u |
| Formula | C29H50O |
| InChI | InChI=1S/C29H50O/c1-7-23(20(2)3)13-11-21(4)27-10-8-9-24-14-15-25-19-26(30)17-18-29(25,6)28(24)16-12-22(27)5/h8-9,16,20-27,30H,7,10-15,17-19H2,1-6H3/b9-8+,28-16+/t21-,22+,23?,24?,25?,26-,27?,29+/m1/s1 |
| InChIKey | HKYYLANUJNZBFK-WDKLOZMUSA-N |
| Molecular Weight | 414.718 g/mol |
| SMILES | C1[C@@](CC2[C@@](C1)(C)\C=1C(CC2)\C=C\CC([C@@](C)(CC/1)[H])[C@](CCC(C(C)C)CC)([H])C)([H])O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.913279 |