| SpectraBase Spectrum ID |
2AqWzqTAKJZ |
| Name |
3-({[3-(ethoxycarbonyl)-5,6,7,8,9,10,11,12,13,14-decahydro-4H-cyclotrideca[B]thien-2-yl]amino}carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid |
| Comments |
Computed using HOSE algorithm |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
489.254894529 u |
| Formula |
C27H39NO5S |
| InChI |
InChI=1S/C27H39NO5S/c1-2-33-27(32)23-19-12-10-8-6-4-3-5-7-9-11-13-20(19)34-25(23)28-24(29)21-17-14-15-18(16-17)22(21)26(30)31/h17-18,21-22H,2-16H2,1H3,(H,28,29)(H,30,31)/t17-,18+,21-,22-/m1/s1 |
| InChIKey |
QDPCATIORLNJPG-GMQQQROESA-N |
| Molecular Weight |
489.671 g/mol |
| SMILES |
N(C([C@]1([C@](C(=O)O)([C@@]2(C[C@]1(CC2)[H])[H])[H])[H])=O)C1=C(C=2CCCCCCCCCCCC2S1)C(=O)OCC |
![3-({[3-(ethoxycarbonyl)-5,6,7,8,9,10,11,12,13,14-decahydro-4H-cyclotrideca[b]thien-2-yl]amino}carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid](/api/spectrum/2AqWzqTAKJZ/structure.png?h=300&w=458 "3-({[3-(ethoxycarbonyl)-5,6,7,8,9,10,11,12,13,14-decahydro-4H-cyclotrideca[b]thien-2-yl]amino}carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid")
