| SpectraBase Spectrum ID |
EAmzyVnv3o1 |
| Name |
Isotachioside pentaacetate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
512.152990949 u |
| Formula |
C23H28O13 |
| InChI |
InChI=1S/C23H28O13/c1-11(24)31-16-7-8-17(18(9-16)29-6)30-10-19-20(32-12(2)25)21(33-13(3)26)22(34-14(4)27)23(36-19)35-15(5)28/h7-9,19-23H,10H2,1-6H3/t19-,20-,21+,22-,23-/m1/s1 |
| InChIKey |
GECLIYWPKZDEFQ-XNBWIAOKSA-N |
| Molecular Weight |
512.464 g/mol |
| SMILES |
[C@@]1([C@]([C@](OC(=O)C)([C@](O[C@]1(OC(=O)C)[H])(COC1=C(C=C(C=C1)OC(=O)C)OC)[H])[H])(OC(=O)C)[H])(OC(=O)C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.959575 |
