| SpectraBase Spectrum ID |
3h6PQ47kXS |
| Name |
2.xi.,17.beta.-Diacetoxy-5,5-ethylenedioxy-4,5-secoandrostan-3-one |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
450.261753557 u |
| Formula |
C25H38O7 |
| InChI |
InChI=1S/C25H38O7/c1-15(26)21(31-16(2)27)14-24(5)20-9-10-23(4)19(6-7-22(23)32-17(3)28)18(20)8-11-25(24)29-12-13-30-25/h18-22H,6-14H2,1-5H3/t18-,19-,20-,21?,22-,23-,24+/m0/s1 |
| InChIKey |
LYRWXBCMVRFDPF-BDMPEISKSA-N |
| Molecular Weight |
450.572 g/mol |
| SMILES |
[C@@]1([C@@]2([C@@]([C@@]3(CC[C@@]([C@]3(CC2)C)(OC(=O)C)[H])[H])([H])CCC11OCCO1)[H])(CC(OC(=O)C)C(=O)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.913648 |
