| SpectraBase Spectrum ID |
FVhIuaYlKWA |
| Name |
4-Isoquinolinecarboxylic acid, 1,2,4A,7,8,8A-hexahydro-7-(2-methyl-1,3-dioxolan-2-yl)-2-[2-[1-(phenylsulfonyl)-1H-indol-3-yl]ethyl]-, methyl ester, (4A.alpha.,7.alpha.,8A.alpha.)-(.+-.)- |
| Comments |
Computed using HOSE algorithm |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
562.213757991 u |
| Formula |
C31H34N2O6S |
| InChI |
InChI=1S/C31H34N2O6S/c1-31(38-16-17-39-31)24-12-13-26-23(18-24)19-32(21-28(26)30(34)37-2)15-14-22-20-33(29-11-7-6-10-27(22)29)40(35,36)25-8-4-3-5-9-25/h3-13,20-21,23-24,26H,14-19H2,1-2H3/t23-,24-,26-/m0/s1 |
| InChIKey |
MDLCKDRLJLJDGH-GNKBHMEESA-N |
| Molecular Weight |
562.681 g/mol |
| SMILES |
C=1N(S(=O)(=O)C=2C=CC=CC2)C2=C(C1CCN1C=C(C(=O)OC)[C@@]3([C@](C1)(C[C@@](C1(OCCO1)C)(C=C3)[H])[H])[H])C=CC=C2 |
![4-Isoquinolinecarboxylic acid, 1,2,4a,7,8,8a-hexahydro-7-(2-methyl-1,3-dioxolan-2-yl)-2-[2-[1-(phenylsulfonyl)-1H-indol-3-yl]ethyl]-, methyl ester, (4a.alpha.,7.alpha.,8a.alpha.)-(.+-.)-](/api/spectrum/FVhIuaYlKWA/structure.png?h=300&w=458 "4-Isoquinolinecarboxylic acid, 1,2,4a,7,8,8a-hexahydro-7-(2-methyl-1,3-dioxolan-2-yl)-2-[2-[1-(phenylsulfonyl)-1H-indol-3-yl]ethyl]-, methyl ester, (4a.alpha.,7.alpha.,8a.alpha.)-(.+-.)-")
