| SpectraBase Compound ID | Bpbf4PkuAj0 |
|---|---|
| InChI | InChI=1S/C30H38O7/c1-16(31)35-24-15-22-27(3,4)23(33)11-13-29(22,6)21-10-12-28(5)19(8-9-20(28)30(21,24)7)18-14-25(34)37-26(18)36-17(2)32/h9,11,13-14,19,21-22,24,26H,8,10,12,15H2,1-7H3/t19-,21?,22?,24+,26+,28-,29?,30-/m0/s1 |
| InChIKey | GXKCBDVRQZMWAT-HBKZFFJFSA-N |
| Mol Weight | 510.6 g/mol |
| Molecular Formula | C30H38O7 |
| Exact Mass | 510.261754 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 5iT4IxTFCzq |
|---|---|
| Name | Isoazadironolide - 21-acetate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 510.261753557 u |
| Formula | C30H38O7 |
| InChI | InChI=1S/C30H38O7/c1-16(31)35-24-15-22-27(3,4)23(33)11-13-29(22,6)21-10-12-28(5)19(8-9-20(28)30(21,24)7)18-14-25(34)37-26(18)36-17(2)32/h9,11,13-14,19,21-22,24,26H,8,10,12,15H2,1-7H3/t19-,21?,22?,24+,26+,28-,29?,30-/m0/s1 |
| InChIKey | GXKCBDVRQZMWAT-HBKZFFJFSA-N |
| Molecular Weight | 510.627 g/mol |
| SMILES | C=12[C@]3(C(C4(C=CC(C(C4C[C@]3(OC(=O)C)[H])(C)C)=O)C)CC[C@]2([C@](C=2[C@@](OC(C2)=O)(OC(=O)C)[H])(CC1)[H])C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.874345 |